N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide

C34H48N6O3S — CID 70074224

IUPACN-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide
SMILESO=C(CC(CSC1CCCCC1)c1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)N[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1
InChIInChI=1S/C34H48N6O3S/c41-31(19-26(25-12-6-2-7-13-25)22-44-28-14-8-3-9-15-28)40-34(43)30(20-27-21-35-23-38-27)39-29(18-24-10-4-1-5-11-24)32(42)33-36-16-17-37-33/h2,6-7,12-13,16-17,21,23-24,26,28-30,32,39,42H,1,3-5,8-11,14-15,18-20,22H2,(H,35,38)(H,36,37)(H,40,41,43)/t26?,29-,30-,32+/m0/s1
InChIKeyLSKLQIQMTPJYAO-ISSGVSFLSA-N
MW620.86 g/mol
LogP5.59
Rot. Bonds15

About N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide

N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide (PubChem CID 70074224) has the molecular formula C34H48N6O3S and a molecular weight of 620.86 g/mol. Its IUPAC name is N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide
PubChem CID70074224
Molecular FormulaC34H48N6O3S
Molecular Weight620.86 g/mol
Exact Mass620.35
IUPAC NameN-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide
SMILESO=C(CC(CSC1CCCCC1)c1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)N[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1
InChIInChI=1S/C34H48N6O3S/c41-31(19-26(25-12-6-2-7-13-25)22-44-28-14-8-3-9-15-28)40-34(43)30(20-27-21-35-23-38-27)39-29(18-24-10-4-1-5-11-24)32(42)33-36-16-17-37-33/h2,6-7,12-13,16-17,21,23-24,26,28-30,32,39,42H,1,3-5,8-11,14-15,18-20,22H2,(H,35,38)(H,36,37)(H,40,41,43)/t26?,29-,30-,32+/m0/s1
InChIKeyLSKLQIQMTPJYAO-ISSGVSFLSA-N
XLogP5.59
TPSA135.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.86
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

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
(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54421383
tert-butyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(1S,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54569192
2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 22879321
N-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-2-benzyl-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]-3-phenylpropanamide
CID 70055217
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315
N-[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70053467
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
N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
CID 22847800
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
[(1S,2S)-2-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-cyclohexyl-1-(1H-imidazol-2-yl)propyl] acetate
CID 70052671
2-benzyl-N'-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanediamide
CID 22847788

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide?
The IUPAC name of N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide (CID 70074224) is N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide.
What is the SMILES notation for N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide?
The canonical SMILES for N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide is O=C(CC(CSC1CCCCC1)c1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)N[C@@H](CC1CCCCC1)[C@@H](O)c1ncc[nH]1.
What is the InChIKey of N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide?
The InChIKey is LSKLQIQMTPJYAO-ISSGVSFLSA-N. The full InChI is InChI=1S/C34H48N6O3S/c41-31(19-26(25-12-6-2-7-13-25)22-44-28-14-8-3-9-15-28)40-34(43)30(20-27-21-35-23-38-27)39-29(18-24-10-4-1-5-11-24)32(42)33-36-16-17-37-33/h2,6-7,12-13,16-17,21,23-24,26,28-30,32,39,42H,1,3-5,8-11,14-15,18-20,22H2,(H,35,38)(H,36,37)(H,40,41,43)/t26?,29-,30-,32+/m0/s1.
What are the key properties of N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide?
N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide has a molecular weight of 620.86 g/mol, XLogP of 5.59, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(1R,2S)-3-cyclohexyl-1-hydroxy-1-(1H-imidazol-2-yl)propan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoyl]-4-cyclohexylsulfanyl-3-phenylbutanamide is sourced from PubChem (CID 70074224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).