(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C28H45N7O7 — CID 54592394

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 54592394) has the molecular formula C28H45N7O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 54592394
• Molecular Formula: C28H45N7O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C
• InChI: InChI=1S/C28H45N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h12-13,15-17,19,21-24,37H,5-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/t17-,21-,22-,23-,24-/m0/s1
• InChIKey: SENRSUXIIOUWCL-KELSAIANSA-N
• XLogP: -0.77
• TPSA: 211.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 54592394) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1cnc[nH]1)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is SENRSUXIIOUWCL-KELSAIANSA-N. The full InChI is InChI=1S/C28H45N7O7/c1-16(2)24(35-25(39)17(3)31-27(41)23(14-37)32-18(4)38)28(42)34-22(10-19-8-6-5-7-9-19)26(40)33-21(13-36)11-20-12-29-15-30-20/h12-13,15-17,19,21-24,37H,5-11,14H2,1-4H3,(H,29,30)(H,31,41)(H,32,38)(H,33,40)(H,34,42)(H,35,39)/t17-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 591.71 g/mol, XLogP of -0.77, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 54592394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).