[(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

C28H44N8O6 — CID 22849829

IUPAC[(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
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)N[C@H](CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)O)CC1CCCCC1)c1cnc[nH]1
InChIInChI=1S/C28H44N8O6/c1-27(2,3)42-26(41)36-28(4,22-15-30-17-33-22)24(38)34-19(12-18-8-6-5-7-9-18)10-11-31-23(37)21(35-25(39)40)13-20-14-29-16-32-20/h14-19,21,35H,5-13H2,1-4H3,(H,29,32)(H,30,33)(H,31,37)(H,34,38)(H,36,41)(H,39,40)/t19-,21+,28+/m1/s1
InChIKeyWFAHNQPDGLKVTC-FXEKFNFISA-N
MW588.71 g/mol
LogP2.71
Rot. Bonds13

About [(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

[(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 (PubChem CID 22849829) has the molecular formula C28H44N8O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22849829
Molecular FormulaC28H44N8O6
Molecular Weight588.71 g/mol
Exact Mass588.34
IUPAC Name[(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
SMILESCC(C)(C)OC(=O)N[C@](C)(C(=O)N[C@H](CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)O)CC1CCCCC1)c1cnc[nH]1
InChIInChI=1S/C28H44N8O6/c1-27(2,3)42-26(41)36-28(4,22-15-30-17-33-22)24(38)34-19(12-18-8-6-5-7-9-18)10-11-31-23(37)21(35-25(39)40)13-20-14-29-16-32-20/h14-19,21,35H,5-13H2,1-4H3,(H,29,32)(H,30,33)(H,31,37)(H,34,38)(H,36,41)(H,39,40)/t19-,21+,28+/m1/s1
InChIKeyWFAHNQPDGLKVTC-FXEKFNFISA-N
XLogP2.71
TPSA203.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 52.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze [(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 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
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
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)-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-[6-[[(2S)-1-[[(2S)-1-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate
CID 15021506
tert-butyl N-[(2R)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-propanoylhydrazinyl)ethyl]amino]propan-2-yl]carbamate
CID 131712290
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
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
(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
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)OC(=O)N[C@](C)(C(=O)N[C@H](CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)O)CC1CCCCC1)c1cnc[nH]1.
What is the InChIKey of [(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?
The InChIKey is WFAHNQPDGLKVTC-FXEKFNFISA-N. The full InChI is InChI=1S/C28H44N8O6/c1-27(2,3)42-26(41)36-28(4,22-15-30-17-33-22)24(38)34-19(12-18-8-6-5-7-9-18)10-11-31-23(37)21(35-25(39)40)13-20-14-29-16-32-20/h14-19,21,35H,5-13H2,1-4H3,(H,29,32)(H,30,33)(H,31,37)(H,34,38)(H,36,41)(H,39,40)/t19-,21+,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 588.71 g/mol, XLogP of 2.71, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22849829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).