(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C74H103N17O27 — CID 24887207

About (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 24887207) has the molecular formula C74H103N17O27 and a molecular weight of 1662.73 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 24887207
• Molecular Formula: C74H103N17O27
• Molecular Weight: 1662.73 g/mol
• Exact Mass: 1661.72
• IUPAC Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C74H103N17O27/c1-36(2)28-45(83-62(105)42(75)29-38-12-16-40(93)17-13-38)64(107)84-47(31-54(76)95)63(106)78-34-56(97)80-46(30-39-14-18-41(94)19-15-39)65(108)85-48(32-55(77)96)66(109)81-43(20-22-58(99)100)71(114)89-25-5-8-50(89)68(111)79-35-57(98)88-24-4-9-51(88)69(112)86-49(33-60(103)104)67(110)82-44(21-23-59(101)102)72(115)91-27-7-11-53(91)73(116)90-26-6-10-52(90)70(113)87-61(37(3)92)74(117)118/h12-19,36-37,42-53,61,92-94H,4-11,20-35,75H2,1-3H3,(H2,76,95)(H2,77,96)(H,78,106)(H,79,111)(H,80,97)(H,81,109)(H,82,110)(H,83,105)(H,84,107)(H,85,108)(H,86,112)(H,87,113)(H,99,100)(H,101,102)(H,103,104)(H,117,118)/t37-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,61+/m1/s1
• InChIKey: XLWCKRDSUSIDCV-UORNVXATSA-N
• XLogP: -7.25
• TPSA: 694.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.73
LogP ≤ 5	-7.25
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 24887207) is (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is XLWCKRDSUSIDCV-UORNVXATSA-N. The full InChI is InChI=1S/C74H103N17O27/c1-36(2)28-45(83-62(105)42(75)29-38-12-16-40(93)17-13-38)64(107)84-47(31-54(76)95)63(106)78-34-56(97)80-46(30-39-14-18-41(94)19-15-39)65(108)85-48(32-55(77)96)66(109)81-43(20-22-58(99)100)71(114)89-25-5-8-50(89)68(111)79-35-57(98)88-24-4-9-51(88)69(112)86-49(33-60(103)104)67(110)82-44(21-23-59(101)102)72(115)91-27-7-11-53(91)73(116)90-26-6-10-52(90)70(113)87-61(37(3)92)74(117)118/h12-19,36-37,42-53,61,92-94H,4-11,20-35,75H2,1-3H3,(H2,76,95)(H2,77,96)(H,78,106)(H,79,111)(H,80,97)(H,81,109)(H,82,110)(H,83,105)(H,84,107)(H,85,108)(H,86,112)(H,87,113)(H,99,100)(H,101,102)(H,103,104)(H,117,118)/t37-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,61+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1662.73 g/mol, XLogP of -7.25, 44 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-[(2S)-2-[[2-[(2S)-2-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[(2S)-2-[(2S)-2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 24887207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).