(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

C34H46N10O5 — CID 142577071

About (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (PubChem CID 142577071) has the molecular formula C34H46N10O5 and a molecular weight of 674.81 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
• PubChem CID: 142577071
• Molecular Formula: C34H46N10O5
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.37
• IUPAC Name: (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
• SMILES: C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O
• InChI: InChI=1S/C34H46N10O5/c1-22(30(35)46)41-31(47)26(15-9-17-39-34(36)37)43-32(48)27(18-24-12-6-3-7-13-24)44-33(49)28(19-25-20-38-21-40-25)42-29(45)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,20-22,26-28H,8-9,14-19H2,1H3,(H2,35,46)(H,38,40)(H,41,47)(H,42,45)(H,43,48)(H,44,49)(H4,36,37,39)/t22-,26+,27-,28+/m1/s1
• InChIKey: VJZDTMBINQGCOJ-NKKHJSFDSA-N
• XLogP: -0.28
• TPSA: 252.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide (CID 142577071) is (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide is C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

The InChIKey is VJZDTMBINQGCOJ-NKKHJSFDSA-N. The full InChI is InChI=1S/C34H46N10O5/c1-22(30(35)46)41-31(47)26(15-9-17-39-34(36)37)43-32(48)27(18-24-12-6-3-7-13-24)44-33(49)28(19-25-20-38-21-40-25)42-29(45)16-8-14-23-10-4-2-5-11-23/h2-7,10-13,20-22,26-28H,8-9,14-19H2,1H3,(H2,35,46)(H,38,40)(H,41,47)(H,42,45)(H,43,48)(H,44,49)(H4,36,37,39)/t22-,26+,27-,28+/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide?

(2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide has a molecular weight of 674.81 g/mol, XLogP of -0.28, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(4-phenylbutanoylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 142577071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).