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

C25H40N6O5 — CID 56850859

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(=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
InChIInChI=1S/C25H40N6O5/c1-15(2)22(31-23(34)16(3)28-17(4)33)25(36)30-21(10-18-8-6-5-7-9-18)24(35)29-20(13-32)11-19-12-26-14-27-19/h12-16,18,20-22H,5-11H2,1-4H3,(H,26,27)(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t16-,20-,21-,22-/m0/s1
InChIKeyFAFKHKDMLVSDPG-KPQYALRZSA-N
MW504.63 g/mol
LogP0.76
Rot. Bonds13

About (2S)-2-[[(2S)-2-acetamidopropanoyl]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-acetamidopropanoyl]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 56850859) has the molecular formula C25H40N6O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]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-acetamidopropanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID56850859
Molecular FormulaC25H40N6O5
Molecular Weight504.63 g/mol
Exact Mass504.31
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(=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
InChIInChI=1S/C25H40N6O5/c1-15(2)22(31-23(34)16(3)28-17(4)33)25(36)30-21(10-18-8-6-5-7-9-18)24(35)29-20(13-32)11-19-12-26-14-27-19/h12-16,18,20-22H,5-11H2,1-4H3,(H,26,27)(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t16-,20-,21-,22-/m0/s1
InChIKeyFAFKHKDMLVSDPG-KPQYALRZSA-N
XLogP0.76
TPSA162.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]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-acetamidopropanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 56850859) is (2S)-2-[[(2S)-2-acetamidopropanoyl]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-acetamidopropanoyl]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-acetamidopropanoyl]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](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-acetamidopropanoyl]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 FAFKHKDMLVSDPG-KPQYALRZSA-N. The full InChI is InChI=1S/C25H40N6O5/c1-15(2)22(31-23(34)16(3)28-17(4)33)25(36)30-21(10-18-8-6-5-7-9-18)24(35)29-20(13-32)11-19-12-26-14-27-19/h12-16,18,20-22H,5-11H2,1-4H3,(H,26,27)(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t16-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]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-acetamidopropanoyl]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 504.63 g/mol, XLogP of 0.76, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]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 56850859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).