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

C31H51N7O8 — CID 59187358

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

(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 59187358) has the molecular formula C31H51N7O8 and a molecular weight of 649.79 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 59187358
• Molecular Formula: C31H51N7O8
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.38
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(N)=O
• InChI: InChI=1S/C31H51N7O8/c1-19(2)24(26(33)39)37-28(41)25(20(3)4)38-27(40)22(35-30(44)36-23(29(42)43)15-8-10-16-32)14-9-11-17-34-31(45)46-18-21-12-6-5-7-13-21/h5-7,12-13,19-20,22-25H,8-11,14-18,32H2,1-4H3,(H2,33,39)(H,34,45)(H,37,41)(H,38,40)(H,42,43)(H2,35,36,44)/t22-,23+,24+,25+/m1/s1
• InChIKey: OGPDKHQJGDSLCS-ROHNOIKCSA-N
• XLogP: 1.10
• TPSA: 244.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (CID 59187358) is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid.

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

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

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

The InChIKey is OGPDKHQJGDSLCS-ROHNOIKCSA-N. The full InChI is InChI=1S/C31H51N7O8/c1-19(2)24(26(33)39)37-28(41)25(20(3)4)38-27(40)22(35-30(44)36-23(29(42)43)15-8-10-16-32)14-9-11-17-34-31(45)46-18-21-12-6-5-7-13-21/h5-7,12-13,19-20,22-25H,8-11,14-18,32H2,1-4H3,(H2,33,39)(H,34,45)(H,37,41)(H,38,40)(H,42,43)(H2,35,36,44)/t22-,23+,24+,25+/m1/s1.

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

(2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 649.79 g/mol, XLogP of 1.10, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 59187358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).