(2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

C31H51N9O8 — CID 68552045

About (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 68552045) has the molecular formula C31H51N9O8 and a molecular weight of 677.80 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 68552045
• Molecular Formula: C31H51N9O8
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.39
• IUPAC Name: (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C(NC(=O)[C@H](NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)C(N)=O
• InChI: InChI=1S/C31H51N9O8/c1-18(2)23(25(32)41)39-27(43)24(19(3)4)40-26(42)21(37-30(46)38-22(28(44)45)14-10-16-35-29(33)34)13-8-9-15-36-31(47)48-17-20-11-6-5-7-12-20/h5-7,11-12,18-19,21-24H,8-10,13-17H2,1-4H3,(H2,32,41)(H,36,47)(H,39,43)(H,40,42)(H,44,45)(H4,33,34,35)(H2,37,38,46)/t21?,22-,23?,24+/m0/s1
• InChIKey: RRDFEHVARRMMFW-UEUFPXFLSA-N
• XLogP: 0.02
• TPSA: 282.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	9
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)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 68552045) is (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)C(NC(=O)[C@H](NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C)C(N)=O.

What is the InChIKey of (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is RRDFEHVARRMMFW-UEUFPXFLSA-N. The full InChI is InChI=1S/C31H51N9O8/c1-18(2)23(25(32)41)39-27(43)24(19(3)4)40-26(42)21(37-30(46)38-22(28(44)45)14-10-16-35-29(33)34)13-8-9-15-36-31(47)48-17-20-11-6-5-7-12-20/h5-7,11-12,18-19,21-24H,8-10,13-17H2,1-4H3,(H2,32,41)(H,36,47)(H,39,43)(H,40,42)(H,44,45)(H4,33,34,35)(H2,37,38,46)/t21?,22-,23?,24+/m0/s1.

What are the key properties of (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 677.80 g/mol, XLogP of 0.02, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 68552045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).