N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide

C35H54N6O6 — CID 14213027

IUPACN-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1
InChIInChI=1S/C35H54N6O6/c1-23(2)17-31(43)32(44)28(18-24-9-5-3-6-10-24)38-34(46)30(20-26-21-36-22-37-26)39-33(45)29(19-25-11-7-4-8-12-25)40-35(47)41-15-13-27(42)14-16-41/h4,7-8,11-12,21-24,27-32,42-44H,3,5-6,9-10,13-20H2,1-2H3,(H,36,37)(H,38,46)(H,39,45)(H,40,47)/t28-,29-,30-,31-,32+/m0/s1
InChIKeyQWUCPMIROCABIX-QEUNAIBPSA-N
MW654.85 g/mol
LogP2.44
Rot. Bonds15

About N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 14213027) has the molecular formula C35H54N6O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide
PubChem CID14213027
Molecular FormulaC35H54N6O6
Molecular Weight654.85 g/mol
Exact Mass654.41
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1
InChIInChI=1S/C35H54N6O6/c1-23(2)17-31(43)32(44)28(18-24-9-5-3-6-10-24)38-34(46)30(20-26-21-36-22-37-26)39-33(45)29(19-25-11-7-4-8-12-25)40-35(47)41-15-13-27(42)14-16-41/h4,7-8,11-12,21-24,27-32,42-44H,3,5-6,9-10,13-20H2,1-2H3,(H,36,37)(H,38,46)(H,39,45)(H,40,47)/t28-,29-,30-,31-,32+/m0/s1
InChIKeyQWUCPMIROCABIX-QEUNAIBPSA-N
XLogP2.44
TPSA179.91 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 52.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide (CID 14213027) is N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(O)CC1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is QWUCPMIROCABIX-QEUNAIBPSA-N. The full InChI is InChI=1S/C35H54N6O6/c1-23(2)17-31(43)32(44)28(18-24-9-5-3-6-10-24)38-34(46)30(20-26-21-36-22-37-26)39-33(45)29(19-25-11-7-4-8-12-25)40-35(47)41-15-13-27(42)14-16-41/h4,7-8,11-12,21-24,27-32,42-44H,3,5-6,9-10,13-20H2,1-2H3,(H,36,37)(H,38,46)(H,39,45)(H,40,47)/t28-,29-,30-,31-,32+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 654.85 g/mol, XLogP of 2.44, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 14213027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).