Question 1

What is the IUPAC name of (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

Accepted Answer

The IUPAC name of (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 158672627) is (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Question 2

What is the SMILES notation for (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

Accepted Answer

The canonical SMILES for (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(=O)N[C@@H](CS)C(=O)C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C)C(C)C)[C@@H](C)O.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C)[C@@H](C)O.CC(C)[C@H](NC(=O)C(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)CC(=O)[C@H](CO)NC(=O)C(CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O.

Question 3

What is the InChIKey of (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

Accepted Answer

The InChIKey is IEDFAJAICVXGHN-GVVCNTMSSA-N. The full InChI is InChI=1S/C80H99N9O21S.C74H95N9O20S2.C68H102N14O20S3/c1-42(2)55(35-69(96)63(33-49-40-82-59-15-10-8-13-54(49)59)86-75(104)50(41-111)34-68(95)60(25-28-73(100)101)85-77(106)57(44(5)90)37-71(98)61(83-45(6)91)30-46-17-21-51(92)22-18-46)76(105)87-64(38-74(102)103)67(94)26-27-72(99)84-62(32-48-39-81-58-14-9-7-12-53(48)58)70(97)36-56(43(3)4)79(108)89-29-11-16-66(89)78(107)88-65(80(109)110)31-47-19-23-52(93)24-20-47;1-38(2)49(70(98)81-57(33-68(95)96)61(87)22-23-66(92)78-55(27-44-34-75-52-14-9-7-12-47(44)52)64(90)31-50(39(3)4)73(101)83-25-11-16-60(83)72(100)82-59(37-105)74(102)103)30-63(89)56(28-45-35-76-53-15-10-8-13-48(45)53)80-69(97)43(26-42-17-19-46(86)20-18-42)29-62(88)54(21-24-67(93)94)79-71(99)51(40(5)84)32-65(91)58(36-104)77-41(6)85;1-33(2)55(63(97)78-49(32-105)61(95)73-35(4)67(101)102)79-64(98)56(37(6)85)80-60(94)46(25-39-15-19-43(87)20-16-39)75-62(96)50-11-8-22-81(50)66(100)51-12-9-23-82(51)65(99)41(30-103)27-52(88)47(29-83)76-59(93)44(36(5)84)28-54(90)45(24-38-13-17-42(86)18-14-38)74-58(92)40(10-7-21-72-68(70)71)26-53(89)48(31-104)77-57(91)34(3)69/h7-10,12-15,17-24,39-40,42-44,50,55-57,60-66,81-82,90,92-93,111H,11,16,25-38,41H2,1-6H3,(H,83,91)(H,84,99)(H,85,106)(H,86,104)(H,87,105)(H,88,107)(H,100,101)(H,102,103)(H,109,110);7-10,12-15,17-20,34-35,38-40,43,49-51,54-60,75-76,84,86,104-105H,11,16,21-33,36-37H2,1-6H3,(H,77,85)(H,78,92)(H,79,99)(H,80,97)(H,81,98)(H,82,100)(H,93,94)(H,95,96)(H,102,103);13-20,33-37,40-41,44-51,55-56,83-87,103-105H,7-12,21-32,69H2,1-6H3,(H,73,95)(H,74,92)(H,75,96)(H,76,93)(H,77,91)(H,78,97)(H,79,98)(H,80,94)(H,101,102)(H4,70,71,72)/t44-,50+,55+,56+,57+,60+,61+,62+,63+,64+,65+,66+;40-,43-,49+,50+,51+,54+,55+,56+,57+,58+,59+,60+;34-,35-,36+,37+,40+,41-,44?,45-,46-,47-,48-,49-,50-,51-,55-,56?/m110/s1.

Question 4

What are the key properties of (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

Accepted Answer

(4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 4581.38 g/mol, XLogP of 5.05, 132 rotatable bonds, 50 hydrogen bond donors, and 62 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 158672627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID	158672627
Molecular Formula	C222H296N32O61S6
Molecular Weight	4581.38 g/mol
Exact Mass	4577.94
IUPAC Name	(4S,7R)-4-[[(2S,5S)-5-acetamido-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-5,8-dioxo-7-(sulfanylmethyl)octanoic acid;(4S,7R)-4-[[(2S,5R)-5-acetamido-2-[(1R)-1-hydroxyethyl]-4-oxo-6-sulfanylhexanoyl]amino]-8-[[(2S,5S)-5-[[(2S)-1-carboxy-6-[[(2S,5S)-5-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidine-1-carbonyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-1-(1H-indol-3-yl)-6-methyl-3-oxoheptan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxooctanoic acid;(2S)-2-[[(2R)-2-[[(2S)-2-[[(3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2R,5S)-5-[[(5S)-5-[[(2R,5R)-5-[[(2S)-2-aminopropanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-sulfanylhexanoyl]amino]-2-[(1R)-1-hydroxyethyl]-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-6-hydroxy-4-oxo-2-(sulfanylmethyl)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
SMILES	CC(=O)N[C@@H](CS)C(=O)C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C)C(C)C)[C@@H](C)O.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C)C(C)C)[C@@H](C)O.CC(C)[C@H](NC(=O)C(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CS)CC(=O)[C@H](CO)NC(=O)C(CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O
InChI	InChI=1S/C80H99N9O21S.C74H95N9O20S2.C68H102N14O20S3/c1-42(2)55(35-69(96)63(33-49-40-82-59-15-10-8-13-54(49)59)86-75(104)50(41-111)34-68(95)60(25-28-73(100)101)85-77(106)57(44(5)90)37-71(98)61(83-45(6)91)30-46-17-21-51(92)22-18-46)76(105)87-64(38-74(102)103)67(94)26-27-72(99)84-62(32-48-39-81-58-14-9-7-12-53(48)58)70(97)36-56(43(3)4)79(108)89-29-11-16-66(89)78(107)88-65(80(109)110)31-47-19-23-52(93)24-20-47;1-38(2)49(70(98)81-57(33-68(95)96)61(87)22-23-66(92)78-55(27-44-34-75-52-14-9-7-12-47(44)52)64(90)31-50(39(3)4)73(101)83-25-11-16-60(83)72(100)82-59(37-105)74(102)103)30-63(89)56(28-45-35-76-53-15-10-8-13-48(45)53)80-69(97)43(26-42-17-19-46(86)20-18-42)29-62(88)54(21-24-67(93)94)79-71(99)51(40(5)84)32-65(91)58(36-104)77-41(6)85;1-33(2)55(63(97)78-49(32-105)61(95)73-35(4)67(101)102)79-64(98)56(37(6)85)80-60(94)46(25-39-15-19-43(87)20-16-39)75-62(96)50-11-8-22-81(50)66(100)51-12-9-23-82(51)65(99)41(30-103)27-52(88)47(29-83)76-59(93)44(36(5)84)28-54(90)45(24-38-13-17-42(86)18-14-38)74-58(92)40(10-7-21-72-68(70)71)26-53(89)48(31-104)77-57(91)34(3)69/h7-10,12-15,17-24,39-40,42-44,50,55-57,60-66,81-82,90,92-93,111H,11,16,25-38,41H2,1-6H3,(H,83,91)(H,84,99)(H,85,106)(H,86,104)(H,87,105)(H,88,107)(H,100,101)(H,102,103)(H,109,110);7-10,12-15,17-20,34-35,38-40,43,49-51,54-60,75-76,84,86,104-105H,11,16,21-33,36-37H2,1-6H3,(H,77,85)(H,78,92)(H,79,99)(H,80,97)(H,81,98)(H,82,100)(H,93,94)(H,95,96)(H,102,103);13-20,33-37,40-41,44-51,55-56,83-87,103-105H,7-12,21-32,69H2,1-6H3,(H,73,95)(H,74,92)(H,75,96)(H,76,93)(H,77,91)(H,78,97)(H,79,98)(H,80,94)(H,101,102)(H4,70,71,72)/t44-,50+,55+,56+,57+,60+,61+,62+,63+,64+,65+,66+;40-,43-,49+,50+,51+,54+,55+,56+,57+,58+,59+,60+;34-,35-,36+,37+,40+,41-,44?,45-,46-,47-,48-,49-,50-,51-,55-,56?/m110/s1
InChIKey	IEDFAJAICVXGHN-GVVCNTMSSA-N
XLogP	5.05
TPSA	1502.13 Å²
H-Bond Donors	50
H-Bond Acceptors	62
Rotatable Bonds	132
Heavy Atoms	321
Complexity	—

Rule	Value
MW ≤ 500	4581.38
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	50
H-Bond Acceptors ≤ 10	62

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions