(4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C88H121N17O18S3 — CID 177273408

About (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 177273408) has the molecular formula C88H121N17O18S3 and a molecular weight of 1801.24 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 177273408
• Molecular Formula: C88H121N17O18S3
• Molecular Weight: 1801.24 g/mol
• Exact Mass: 1799.82
• IUPAC Name: (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C88H121N17O18S3/c1-8-50(6)75-87(122)102-70(76(91)111)46-125-44-52-17-15-18-53(37-52)45-126-47-71(85(120)94-62(23-13-14-32-89)78(113)98-65(36-49(4)5)84(119)104-75)103-80(115)64(35-48(2)3)97-79(114)63(29-30-73(107)108)95-86(121)72-24-16-33-105(72)88(123)69(40-55-43-93-61-22-12-10-20-58(55)61)101-82(117)67(39-54-42-92-60-21-11-9-19-57(54)60)99-83(118)68(41-74(109)110)100-81(116)66(38-51-25-27-56(106)28-26-51)96-77(112)59(90)31-34-124-7/h9-12,15,17-22,25-28,37,42-43,48-50,59,62-72,75,92-93,106H,8,13-14,16,23-24,29-36,38-41,44-47,89-90H2,1-7H3,(H2,91,111)(H,94,120)(H,95,121)(H,96,112)(H,97,114)(H,98,113)(H,99,118)(H,100,116)(H,101,117)(H,102,122)(H,103,115)(H,104,119)(H,107,108)(H,109,110)/t50-,59-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-/m0/s1
• InChIKey: PEPTVWZQDKNLOG-CQGRFPORSA-N
• XLogP: 3.06
• TPSA: 561.95 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.24
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 177273408) is (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is PEPTVWZQDKNLOG-CQGRFPORSA-N. The full InChI is InChI=1S/C88H121N17O18S3/c1-8-50(6)75-87(122)102-70(76(91)111)46-125-44-52-17-15-18-53(37-52)45-126-47-71(85(120)94-62(23-13-14-32-89)78(113)98-65(36-49(4)5)84(119)104-75)103-80(115)64(35-48(2)3)97-79(114)63(29-30-73(107)108)95-86(121)72-24-16-33-105(72)88(123)69(40-55-43-93-61-22-12-10-20-58(55)61)101-82(117)67(39-54-42-92-60-21-11-9-19-57(54)60)99-83(118)68(41-74(109)110)100-81(116)66(38-51-25-27-56(106)28-26-51)96-77(112)59(90)31-34-124-7/h9-12,15,17-22,25-28,37,42-43,48-50,59,62-72,75,92-93,106H,8,13-14,16,23-24,29-36,38-41,44-47,89-90H2,1-7H3,(H2,91,111)(H,94,120)(H,95,121)(H,96,112)(H,97,114)(H,98,113)(H,99,118)(H,100,116)(H,101,117)(H,102,122)(H,103,115)(H,104,119)(H,107,108)(H,109,110)/t50-,59-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 1801.24 g/mol, XLogP of 3.06, 40 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-14-(4-aminobutyl)-8-[(2S)-butan-2-yl]-5-carbamoyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177273408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).