(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

C37H54N10O19 — CID 46196016

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 46196016) has the molecular formula C37H54N10O19 and a molecular weight of 942.89 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
• PubChem CID: 46196016
• Molecular Formula: C37H54N10O19
• Molecular Weight: 942.89 g/mol
• Exact Mass: 942.36
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C37H54N10O19/c1-13(48)27(46-36(64)28(14(2)49)45-30(58)18(38)9-23(39)52)35(63)44-20(10-24(40)53)32(60)42-21(11-25(54)55)33(61)41-19(8-16-4-6-17(51)7-5-16)31(59)43-22(12-26(56)57)34(62)47-29(15(3)50)37(65)66/h4-7,13-15,18-22,27-29,48-51H,8-12,38H2,1-3H3,(H2,39,52)(H2,40,53)(H,41,61)(H,42,60)(H,43,59)(H,44,63)(H,45,58)(H,46,64)(H,47,62)(H,54,55)(H,56,57)(H,65,66)/t13-,14-,15-,18+,19+,20+,21+,22+,27+,28+,29+/m1/s1
• InChIKey: WBHGYKPWMCWDEG-ZMSLBNFZSA-N
• XLogP: -8.42
• TPSA: 508.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.89
LogP ≤ 5	-8.42
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 46196016) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)[C@@H](C)O)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

The InChIKey is WBHGYKPWMCWDEG-ZMSLBNFZSA-N. The full InChI is InChI=1S/C37H54N10O19/c1-13(48)27(46-36(64)28(14(2)49)45-30(58)18(38)9-23(39)52)35(63)44-20(10-24(40)53)32(60)42-21(11-25(54)55)33(61)41-19(8-16-4-6-17(51)7-5-16)31(59)43-22(12-26(56)57)34(62)47-29(15(3)50)37(65)66/h4-7,13-15,18-22,27-29,48-51H,8-12,38H2,1-3H3,(H2,39,52)(H2,40,53)(H,41,61)(H,42,60)(H,43,59)(H,44,63)(H,45,58)(H,46,64)(H,47,62)(H,54,55)(H,56,57)(H,65,66)/t13-,14-,15-,18+,19+,20+,21+,22+,27+,28+,29+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 942.89 g/mol, XLogP of -8.42, 28 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46196016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).