(4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C53H89N11O15S — CID 10192074

About (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 10192074) has the molecular formula C53H89N11O15S and a molecular weight of 1152.42 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 10192074
• Molecular Formula: C53H89N11O15S
• Molecular Weight: 1152.42 g/mol
• Exact Mass: 1151.63
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C53H89N11O15S/c1-8-30(5)43(51(76)59-36(15-11-13-24-55)46(71)58-37(20-21-41(66)67)48(73)62-40(53(78)79)27-32-16-18-33(65)19-17-32)64-52(77)44(31(6)9-2)63-50(75)39(28-42(68)69)61-47(72)35(14-10-12-23-54)57-49(74)38(26-29(3)4)60-45(70)34(56)22-25-80-7/h16-19,29-31,34-40,43-44,65H,8-15,20-28,54-56H2,1-7H3,(H,57,74)(H,58,71)(H,59,76)(H,60,70)(H,61,72)(H,62,73)(H,63,75)(H,64,77)(H,66,67)(H,68,69)(H,78,79)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1
• InChIKey: OUBIOVYEUMILKO-IYCVMPKLSA-N
• XLogP: -0.29
• TPSA: 442.99 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.42
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (CID 10192074) is (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is OUBIOVYEUMILKO-IYCVMPKLSA-N. The full InChI is InChI=1S/C53H89N11O15S/c1-8-30(5)43(51(76)59-36(15-11-13-24-55)46(71)58-37(20-21-41(66)67)48(73)62-40(53(78)79)27-32-16-18-33(65)19-17-32)64-52(77)44(31(6)9-2)63-50(75)39(28-42(68)69)61-47(72)35(14-10-12-23-54)57-49(74)38(26-29(3)4)60-45(70)34(56)22-25-80-7/h16-19,29-31,34-40,43-44,65H,8-15,20-28,54-56H2,1-7H3,(H,57,74)(H,58,71)(H,59,76)(H,60,70)(H,61,72)(H,62,73)(H,63,75)(H,64,77)(H,66,67)(H,68,69)(H,78,79)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 1152.42 g/mol, XLogP of -0.29, 41 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10192074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).