4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid

C74H95N13O16 — CID 176753189

About 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid

4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid (PubChem CID 176753189) has the molecular formula C74H95N13O16 and a molecular weight of 1422.65 g/mol. Its IUPAC name is 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid
• PubChem CID: 176753189
• Molecular Formula: C74H95N13O16
• Molecular Weight: 1422.65 g/mol
• Exact Mass: 1421.70
• IUPAC Name: 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid
• SMILES: CN[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](C)CC(C)C)C(C)C
• InChI: InChI=1S/C74H95N13O16/c1-42(2)34-44(5)80-65(92)55(18-12-32-75)81-66(93)56(19-13-33-78-74(76)102)82-68(95)59(37-45-20-26-49(27-21-45)48-14-8-7-9-15-48)86-72(99)64(43(3)4)87-71(98)60(38-51-40-79-54-17-11-10-16-53(51)54)84-70(97)61(39-62(88)89)85-69(96)58(36-46-22-28-50(29-23-46)73(100)101)83-67(94)57(77-6)35-47-24-30-52(31-25-47)103-41-63(90)91/h7-11,14-17,20-31,40,42-44,55-61,64,77,79H,12-13,18-19,32-39,41,75H2,1-6H3,(H,80,92)(H,81,93)(H,82,95)(H,83,94)(H,84,97)(H,85,96)(H,86,99)(H,87,98)(H,88,89)(H,90,91)(H,100,101)(H3,76,78,102)/t44-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1
• InChIKey: HPULJKUXIUGNHN-UTXCGTGCSA-N
• XLogP: 3.12
• TPSA: 462.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 42
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.65
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid?

The IUPAC name of 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid (CID 176753189) is 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid.

What is the SMILES notation for 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid?

The canonical SMILES for 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid is CN[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](C)CC(C)C)C(C)C.

What is the InChIKey of 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid?

The InChIKey is HPULJKUXIUGNHN-UTXCGTGCSA-N. The full InChI is InChI=1S/C74H95N13O16/c1-42(2)34-44(5)80-65(92)55(18-12-32-75)81-66(93)56(19-13-33-78-74(76)102)82-68(95)59(37-45-20-26-49(27-21-45)48-14-8-7-9-15-48)86-72(99)64(43(3)4)87-71(98)60(38-51-40-79-54-17-11-10-16-53(51)54)84-70(97)61(39-62(88)89)85-69(96)58(36-46-22-28-50(29-23-46)73(100)101)83-67(94)57(77-6)35-47-24-30-52(31-25-47)103-41-63(90)91/h7-11,14-17,20-31,40,42-44,55-61,64,77,79H,12-13,18-19,32-39,41,75H2,1-6H3,(H,80,92)(H,81,93)(H,82,95)(H,83,94)(H,84,97)(H,85,96)(H,86,99)(H,87,98)(H,88,89)(H,90,91)(H,100,101)(H3,76,78,102)/t44-,55-,56-,57-,58-,59-,60-,61-,64-/m0/s1.

What are the key properties of 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid?

4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 1422.65 g/mol, XLogP of 3.12, 42 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 176753189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).