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

C32H54N6O7 — CID 59187266

About (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-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-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 59187266) has the molecular formula C32H54N6O7 and a molecular weight of 634.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-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-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 59187266
• Molecular Formula: C32H54N6O7
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.41
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-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](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC(C)C(C)(C)C
• InChI: InChI=1S/C32H54N6O7/c1-21(2)26(28(40)35-22(3)32(4,5)6)38-27(39)24(36-30(43)37-25(29(41)42)17-10-12-18-33)16-11-13-19-34-31(44)45-20-23-14-8-7-9-15-23/h7-9,14-15,21-22,24-26H,10-13,16-20,33H2,1-6H3,(H,34,44)(H,35,40)(H,38,39)(H,41,42)(H2,36,37,43)/t22?,24-,25+,26+/m1/s1
• InChIKey: ZZFQPFZJGSEXEA-OLORSWDZSA-N
• XLogP: 3.02
• TPSA: 200.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-(3,3-dimethylbutan-2-ylamino)-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-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (CID 59187266) is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-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-(3,3-dimethylbutan-2-ylamino)-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-(3,3-dimethylbutan-2-ylamino)-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](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC(C)C(C)(C)C.

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

The InChIKey is ZZFQPFZJGSEXEA-OLORSWDZSA-N. The full InChI is InChI=1S/C32H54N6O7/c1-21(2)26(28(40)35-22(3)32(4,5)6)38-27(39)24(36-30(43)37-25(29(41)42)17-10-12-18-33)16-11-13-19-34-31(44)45-20-23-14-8-7-9-15-23/h7-9,14-15,21-22,24-26H,10-13,16-20,33H2,1-6H3,(H,34,44)(H,35,40)(H,38,39)(H,41,42)(H2,36,37,43)/t22?,24-,25+,26+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-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-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 634.82 g/mol, XLogP of 3.02, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(3,3-dimethylbutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 59187266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).