(3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C48H76N16O19 — CID 25192893

About (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 25192893) has the molecular formula C48H76N16O19 and a molecular weight of 1181.23 g/mol. Its IUPAC name is (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 25192893
• Molecular Formula: C48H76N16O19
• Molecular Weight: 1181.23 g/mol
• Exact Mass: 1180.55
• IUPAC Name: (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C48H76N16O19/c1-22(68)36(63-38(73)27(50)6-3-4-12-49)46(81)62-34(20-67)45(80)58-30(15-25-17-53-21-55-25)41(76)56-28(7-5-13-54-48(51)52)39(74)60-32(18-65)43(78)57-29(14-24-8-10-26(70)11-9-24)40(75)61-33(19-66)44(79)59-31(16-35(71)72)42(77)64-37(23(2)69)47(82)83/h8-11,17,21-23,27-34,36-37,65-70H,3-7,12-16,18-20,49-50H2,1-2H3,(H,53,55)(H,56,76)(H,57,78)(H,58,80)(H,59,79)(H,60,74)(H,61,75)(H,62,81)(H,63,73)(H,64,77)(H,71,72)(H,82,83)(H4,51,52,54)/t22-,23-,27+,28+,29+,30+,31+,32+,33+,34+,36+,37+/m1/s1
• InChIKey: AEEJMHBLBKHUDL-SHULWNBSSA-N
• XLogP: -9.93
• TPSA: 603.00 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.23
LogP ≤ 5	-9.93
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 25192893) is (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O.

What is the InChIKey of (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is AEEJMHBLBKHUDL-SHULWNBSSA-N. The full InChI is InChI=1S/C48H76N16O19/c1-22(68)36(63-38(73)27(50)6-3-4-12-49)46(81)62-34(20-67)45(80)58-30(15-25-17-53-21-55-25)41(76)56-28(7-5-13-54-48(51)52)39(74)60-32(18-65)43(78)57-29(14-24-8-10-26(70)11-9-24)40(75)61-33(19-66)44(79)59-31(16-35(71)72)42(77)64-37(23(2)69)47(82)83/h8-11,17,21-23,27-34,36-37,65-70H,3-7,12-16,18-20,49-50H2,1-2H3,(H,53,55)(H,56,76)(H,57,78)(H,58,80)(H,59,79)(H,60,74)(H,61,75)(H,62,81)(H,63,73)(H,64,77)(H,71,72)(H,82,83)(H4,51,52,54)/t22-,23-,27+,28+,29+,30+,31+,32+,33+,34+,36+,37+/m1/s1.

What are the key properties of (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1181.23 g/mol, XLogP of -9.93, 38 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25192893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).