(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide

C31H51N11O7 — CID 10122733

About (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide (PubChem CID 10122733) has the molecular formula C31H51N11O7 and a molecular weight of 689.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
• PubChem CID: 10122733
• Molecular Formula: C31H51N11O7
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.40
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
• SMILES: CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C31H51N11O7/c1-4-19(32)26(45)39-20(11-8-12-37-31(35)36)28(47)42-23(15-24(33)43)30(49)40-21(13-17(2)3)29(48)41-22(27(46)38-16-25(34)44)14-18-9-6-5-7-10-18/h5-7,9-10,17,19-23H,4,8,11-16,32H2,1-3H3,(H2,33,43)(H2,34,44)(H,38,46)(H,39,45)(H,40,49)(H,41,48)(H,42,47)(H4,35,36,37)/t19-,20-,21-,22-,23-/m0/s1
• InChIKey: XQPPVWJYQJQGTA-VUBDRERZSA-N
• XLogP: -3.52
• TPSA: 322.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide (CID 10122733) is (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide is CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The InChIKey is XQPPVWJYQJQGTA-VUBDRERZSA-N. The full InChI is InChI=1S/C31H51N11O7/c1-4-19(32)26(45)39-20(11-8-12-37-31(35)36)28(47)42-23(15-24(33)43)30(49)40-21(13-17(2)3)29(48)41-22(27(46)38-16-25(34)44)14-18-9-6-5-7-10-18/h5-7,9-10,17,19-23H,4,8,11-16,32H2,1-3H3,(H2,33,43)(H2,34,44)(H,38,46)(H,39,45)(H,40,49)(H,41,48)(H,42,47)(H4,35,36,37)/t19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide has a molecular weight of 689.82 g/mol, XLogP of -3.52, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 10122733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).