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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide

C35H54N6O7 — CID 14213038

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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIInChI=1S/C35H54N6O7/c1-23(2)17-31(42)32(43)28(18-24-7-5-4-6-8-24)38-34(45)30(20-26-21-36-22-37-26)39-33(44)29(19-25-9-11-27(47-3)12-10-25)40-35(46)41-13-15-48-16-14-41/h9-12,21-24,28-32,42-43H,4-8,13-20H2,1-3H3,(H,36,37)(H,38,45)(H,39,44)(H,40,46)/t28-,29-,30-,31-,32+/m0/s1
InChIKeyFUALOJLLIBPFFU-QEUNAIBPSA-N
MW670.85 g/mol
LogP2.32
Rot. Bonds16

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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 14213038) has the molecular formula C35H54N6O7 and a molecular weight of 670.85 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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID14213038
Molecular FormulaC35H54N6O7
Molecular Weight670.85 g/mol
Exact Mass670.41
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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIInChI=1S/C35H54N6O7/c1-23(2)17-31(42)32(43)28(18-24-7-5-4-6-8-24)38-34(45)30(20-26-21-36-22-37-26)39-33(44)29(19-25-9-11-27(47-3)12-10-25)40-35(46)41-13-15-48-16-14-41/h9-12,21-24,28-32,42-43H,4-8,13-20H2,1-3H3,(H,36,37)(H,38,45)(H,39,44)(H,40,46)/t28-,29-,30-,31-,32+/m0/s1
InChIKeyFUALOJLLIBPFFU-QEUNAIBPSA-N
XLogP2.32
TPSA178.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

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CID 145925550

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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 14213038) 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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is FUALOJLLIBPFFU-QEUNAIBPSA-N. The full InChI is InChI=1S/C35H54N6O7/c1-23(2)17-31(42)32(43)28(18-24-7-5-4-6-8-24)38-34(45)30(20-26-21-36-22-37-26)39-33(44)29(19-25-9-11-27(47-3)12-10-25)40-35(46)41-13-15-48-16-14-41/h9-12,21-24,28-32,42-43H,4-8,13-20H2,1-3H3,(H,36,37)(H,38,45)(H,39,44)(H,40,46)/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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 670.85 g/mol, XLogP of 2.32, 16 rotatable bonds, 6 hydrogen bond donors, and 8 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]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 14213038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).