(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C31H50N10O6 — CID 100978733

About (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 100978733) has the molecular formula C31H50N10O6 and a molecular weight of 658.81 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 100978733
• Molecular Formula: C31H50N10O6
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.39
• IUPAC Name: (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN)C(N)=O
• InChI: InChI=1S/C31H50N10O6/c1-4-18(2)25(26(33)43)40-28(45)22(16-20-10-6-5-7-11-20)39-27(44)21(12-8-14-36-31(34)35)38-29(46)23-13-9-15-41(23)30(47)19(3)37-24(42)17-32/h5-7,10-11,18-19,21-23,25H,4,8-9,12-17,32H2,1-3H3,(H2,33,43)(H,37,42)(H,38,46)(H,39,44)(H,40,45)(H4,34,35,36)/t18-,19-,21-,22-,23-,25-/m0/s1
• InChIKey: RVFMUVMYRGJJGE-NMGXKLCCSA-N
• XLogP: -2.28
• TPSA: 270.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.81
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	8
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)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 100978733) is (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CN)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is RVFMUVMYRGJJGE-NMGXKLCCSA-N. The full InChI is InChI=1S/C31H50N10O6/c1-4-18(2)25(26(33)43)40-28(45)22(16-20-10-6-5-7-11-20)39-27(44)21(12-8-14-36-31(34)35)38-29(46)23-13-9-15-41(23)30(47)19(3)37-24(42)17-32/h5-7,10-11,18-19,21-23,25H,4,8-9,12-17,32H2,1-3H3,(H2,33,43)(H,37,42)(H,38,46)(H,39,44)(H,40,45)(H4,34,35,36)/t18-,19-,21-,22-,23-,25-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 658.81 g/mol, XLogP of -2.28, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(2-aminoacetyl)amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 100978733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).