(2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide

C32H46N8O5 — CID 160544674

About (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide

(2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide (PubChem CID 160544674) has the molecular formula C32H46N8O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide
• PubChem CID: 160544674
• Molecular Formula: C32H46N8O5
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.36
• IUPAC Name: (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide
• SMILES: C=CC[C@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](C)CC=C)C(N)=O
• InChI: InChI=1S/C32H46N8O5/c1-5-10-19(3)29(43)38-20(4)30(44)40-26(16-22-18-37-24-14-8-7-13-23(22)24)27(41)17-21(12-9-15-36-32(34)35)31(45)39-25(11-6-2)28(33)42/h5-8,13-14,18-21,25-26,37H,1-2,9-12,15-17H2,3-4H3,(H2,33,42)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/t19-,20-,21+,25-,26-/m0/s1
• InChIKey: QXGNROSBLSIWJS-TZEUXNATSA-N
• XLogP: 1.09
• TPSA: 227.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide?

The IUPAC name of (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide (CID 160544674) is (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide?

The canonical SMILES for (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide is C=CC[C@H](NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](C)CC=C)C(N)=O.

What is the InChIKey of (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide?

The InChIKey is QXGNROSBLSIWJS-TZEUXNATSA-N. The full InChI is InChI=1S/C32H46N8O5/c1-5-10-19(3)29(43)38-20(4)30(44)40-26(16-22-18-37-24-14-8-7-13-23(22)24)27(41)17-21(12-9-15-36-32(34)35)31(45)39-25(11-6-2)28(33)42/h5-8,13-14,18-21,25-26,37H,1-2,9-12,15-17H2,3-4H3,(H2,33,42)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/t19-,20-,21+,25-,26-/m0/s1.

What are the key properties of (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide?

(2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide has a molecular weight of 622.77 g/mol, XLogP of 1.09, 20 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide is sourced from PubChem (CID 160544674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).