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

C29H46N6O7 — CID 59187301

About (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 59187301) has the molecular formula C29H46N6O7 and a molecular weight of 590.72 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 59187301
• Molecular Formula: C29H46N6O7
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.34
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(cyclopropylamino)-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)NC1CC1
• InChI: InChI=1S/C29H46N6O7/c1-19(2)24(26(37)32-21-14-15-21)35-25(36)22(33-28(40)34-23(27(38)39)13-6-8-16-30)12-7-9-17-31-29(41)42-18-20-10-4-3-5-11-20/h3-5,10-11,19,21-24H,6-9,12-18,30H2,1-2H3,(H,31,41)(H,32,37)(H,35,36)(H,38,39)(H2,33,34,40)/t22-,23+,24+/m1/s1
• InChIKey: NWXNQDHLMQUILK-SGNDLWITSA-N
• XLogP: 1.75
• TPSA: 200.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	1.75
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-(cyclopropylamino)-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-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (CID 59187301) is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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)NC1CC1.

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

The InChIKey is NWXNQDHLMQUILK-SGNDLWITSA-N. The full InChI is InChI=1S/C29H46N6O7/c1-19(2)24(26(37)32-21-14-15-21)35-25(36)22(33-28(40)34-23(27(38)39)13-6-8-16-30)12-7-9-17-31-29(41)42-18-20-10-4-3-5-11-20/h3-5,10-11,19,21-24H,6-9,12-18,30H2,1-2H3,(H,31,41)(H,32,37)(H,35,36)(H,38,39)(H2,33,34,40)/t22-,23+,24+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 590.72 g/mol, XLogP of 1.75, 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-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 59187301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).