1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C24H38N4O7 — CID 70385432

IUPAC1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(OC)OC
InChIInChI=1S/C24H38N4O7/c1-5-9-20(29)21(30)18(12-16-10-7-6-8-11-16)27-22(31)19(13-17-14-25-15-26-17)28-23(32)35-24(2,33-3)34-4/h14-16,18-19H,5-13H2,1-4H3,(H,25,26)(H,27,31)(H,28,32)/t18-,19-/m0/s1
InChIKeyCBLAAXMTJSNAJF-OALUTQOASA-N
MW494.59 g/mol
LogP2.41
Rot. Bonds14

About 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70385432) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID70385432
Molecular FormulaC24H38N4O7
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC Name1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(OC)OC
InChIInChI=1S/C24H38N4O7/c1-5-9-20(29)21(30)18(12-16-10-7-6-8-11-16)27-22(31)19(13-17-14-25-15-26-17)28-23(32)35-24(2,33-3)34-4/h14-16,18-19H,5-13H2,1-4H3,(H,25,26)(H,27,31)(H,28,32)/t18-,19-/m0/s1
InChIKeyCBLAAXMTJSNAJF-OALUTQOASA-N
XLogP2.41
TPSA148.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 57199691
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-5-(cyclohexylmethyl)-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 174531740
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[(propylsulfonylamino)methyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70049723
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10417128
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15172675
2-[5-[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butyl]sulfanyltetrazol-1-yl]acetic acid
CID 15172685
(3S)-2-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butanoic acid
CID 70362533
[(2S)-1-[[(3S)-4-cyclohexyl-3-[[(2S)-2-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamic acid
CID 22849829
benzyl N-[1-[[(2S)-1-(2-cyclohexylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 173405524
methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate
CID 6711121
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708312

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 70385432) is 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CCCC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(OC)OC.
What is the InChIKey of 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is CBLAAXMTJSNAJF-OALUTQOASA-N. The full InChI is InChI=1S/C24H38N4O7/c1-5-9-20(29)21(30)18(12-16-10-7-6-8-11-16)27-22(31)19(13-17-14-25-15-26-17)28-23(32)35-24(2,33-3)34-4/h14-16,18-19H,5-13H2,1-4H3,(H,25,26)(H,27,31)(H,28,32)/t18-,19-/m0/s1.
What are the key properties of 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 2.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethyl N-[(2S)-1-[[(2S)-1-cyclohexyl-3,4-dioxoheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70385432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).