(2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide

C47H59N11O7 — CID 25261142

About (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide (PubChem CID 25261142) has the molecular formula C47H59N11O7 and a molecular weight of 890.06 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide
• PubChem CID: 25261142
• Molecular Formula: C47H59N11O7
• Molecular Weight: 890.06 g/mol
• Exact Mass: 889.46
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide
• SMILES: CC(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O
• InChI: InChI=1S/C47H59N11O7/c1-27(2)21-38(56-46(65)41(24-32-26-52-36-18-11-9-16-34(32)36)58-45(64)39(53-28(3)59)22-30-13-6-5-7-14-30)44(63)55-37(19-12-20-50-47(48)49)42(61)57-40(43(62)54-29(4)60)23-31-25-51-35-17-10-8-15-33(31)35/h5-11,13-18,25-27,37-41,51-52H,12,19-24H2,1-4H3,(H,53,59)(H,55,63)(H,56,65)(H,57,61)(H,58,64)(H4,48,49,50)(H,54,60,62)/t37-,38-,39+,40-,41-/m0/s1
• InChIKey: PVQQFBVPMFBMRE-LIZQXKDQSA-N
• XLogP: 1.88
• TPSA: 287.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.06
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide (CID 25261142) is (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide is CC(=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide?

The InChIKey is PVQQFBVPMFBMRE-LIZQXKDQSA-N. The full InChI is InChI=1S/C47H59N11O7/c1-27(2)21-38(56-46(65)41(24-32-26-52-36-18-11-9-16-34(32)36)58-45(64)39(53-28(3)59)22-30-13-6-5-7-14-30)44(63)55-37(19-12-20-50-47(48)49)42(61)57-40(43(62)54-29(4)60)23-31-25-51-35-17-10-8-15-33(31)35/h5-11,13-18,25-27,37-41,51-52H,12,19-24H2,1-4H3,(H,53,59)(H,55,63)(H,56,65)(H,57,61)(H,58,64)(H4,48,49,50)(H,54,60,62)/t37-,38-,39+,40-,41-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 890.06 g/mol, XLogP of 1.88, 22 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-acetamido-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 25261142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).