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

C28H45N5O8 — CID 25160724

About (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-ethoxy-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-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25160724) has the molecular formula C28H45N5O8 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-ethoxy-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-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 25160724
• Molecular Formula: C28H45N5O8
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.33
• IUPAC Name: (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
• SMILES: CCOC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C28H45N5O8/c1-4-40-26(37)23(19(2)3)33-24(34)21(31-27(38)32-22(25(35)36)15-8-10-16-29)14-9-11-17-30-28(39)41-18-20-12-6-5-7-13-20/h5-7,12-13,19,21-23H,4,8-11,14-18,29H2,1-3H3,(H,30,39)(H,33,34)(H,35,36)(H2,31,32,38)/t21-,22+,23+/m1/s1
• InChIKey: QHVXTZWTMAJUSO-VJBWXMMDSA-N
• XLogP: 2.04
• TPSA: 198.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
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-ethoxy-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-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (CID 25160724) is (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-ethoxy-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-ethoxy-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-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is CCOC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.

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

The InChIKey is QHVXTZWTMAJUSO-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H45N5O8/c1-4-40-26(37)23(19(2)3)33-24(34)21(31-27(38)32-22(25(35)36)15-8-10-16-29)14-9-11-17-30-28(39)41-18-20-12-6-5-7-13-20/h5-7,12-13,19,21-23H,4,8-11,14-18,29H2,1-3H3,(H,30,39)(H,33,34)(H,35,36)(H2,31,32,38)/t21-,22+,23+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-1-[[(2S)-1-ethoxy-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-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 579.70 g/mol, XLogP of 2.04, 19 rotatable bonds, 6 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-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25160724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).