(2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide

C48H60N10O8 — CID 164611941

About (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide (PubChem CID 164611941) has the molecular formula C48H60N10O8 and a molecular weight of 905.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide
• PubChem CID: 164611941
• Molecular Formula: C48H60N10O8
• Molecular Weight: 905.07 g/mol
• Exact Mass: 904.46
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide
• SMILES: COc1cc(CNC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)CCCN)cc(OC)c1
• InChI: InChI=1S/C48H60N10O8/c1-65-36-21-31(22-37(26-36)66-2)27-54-44(61)29-55-45(62)40(11-6-7-20-52-48(50)51)57-46(63)41(23-30-13-15-33(16-14-30)32-9-4-3-5-10-32)58-47(64)42(56-43(60)12-8-19-49)24-34-28-53-39-18-17-35(59)25-38(34)39/h3-5,9-10,13-18,21-22,25-26,28,40-42,53,59H,6-8,11-12,19-20,23-24,27,29,49H2,1-2H3,(H,54,61)(H,55,62)(H,56,60)(H,57,63)(H,58,64)(H4,50,51,52)/t40-,41-,42-/m0/s1
• InChIKey: ILGLMASKRDRMIM-BJKOEGOMSA-N
• XLogP: 2.41
• TPSA: 290.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.07
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide (CID 164611941) is (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide is COc1cc(CNC(=O)CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)CCCN)cc(OC)c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide?

The InChIKey is ILGLMASKRDRMIM-BJKOEGOMSA-N. The full InChI is InChI=1S/C48H60N10O8/c1-65-36-21-31(22-37(26-36)66-2)27-54-44(61)29-55-45(62)40(11-6-7-20-52-48(50)51)57-46(63)41(23-30-13-15-33(16-14-30)32-9-4-3-5-10-32)58-47(64)42(56-43(60)12-8-19-49)24-34-28-53-39-18-17-35(59)25-38(34)39/h3-5,9-10,13-18,21-22,25-26,28,40-42,53,59H,6-8,11-12,19-20,23-24,27,29,49H2,1-2H3,(H,54,61)(H,55,62)(H,56,60)(H,57,63)(H,58,64)(H4,50,51,52)/t40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide has a molecular weight of 905.07 g/mol, XLogP of 2.41, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-6-(diaminomethylideneamino)-N-[2-[(3,5-dimethoxyphenyl)methylamino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 164611941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).