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]morpholine-4-carboxamide

C34H52N6O6 — CID 14213033

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]morpholine-4-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)N1CCOCC1
InChIInChI=1S/C34H52N6O6/c1-23(2)17-30(41)31(42)27(18-24-9-5-3-6-10-24)37-33(44)29(20-26-21-35-22-36-26)38-32(43)28(19-25-11-7-4-8-12-25)39-34(45)40-13-15-46-16-14-40/h4,7-8,11-12,21-24,27-31,41-42H,3,5-6,9-10,13-20H2,1-2H3,(H,35,36)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29-,30-,31+/m0/s1
InChIKeyBKRGZLNTVJYOPW-STVCLKQXSA-N
MW640.83 g/mol
LogP2.31
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]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]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 14213033) has the molecular formula C34H52N6O6 and a molecular weight of 640.83 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]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]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID14213033
Molecular FormulaC34H52N6O6
Molecular Weight640.83 g/mol
Exact Mass640.39
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]morpholine-4-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)N1CCOCC1
InChIInChI=1S/C34H52N6O6/c1-23(2)17-30(41)31(42)27(18-24-9-5-3-6-10-24)37-33(44)29(20-26-21-35-22-36-26)38-32(43)28(19-25-11-7-4-8-12-25)39-34(45)40-13-15-46-16-14-40/h4,7-8,11-12,21-24,27-31,41-42H,3,5-6,9-10,13-20H2,1-2H3,(H,35,36)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29-,30-,31+/m0/s1
InChIKeyBKRGZLNTVJYOPW-STVCLKQXSA-N
XLogP2.31
TPSA168.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 52.31
H-Bond Donors ≤ 56
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]morpholine-4-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]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]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (CID 14213033) 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]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]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-2-yl]morpholine-4-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)N1CCOCC1.
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]morpholine-4-carboxamide?
The InChIKey is BKRGZLNTVJYOPW-STVCLKQXSA-N. The full InChI is InChI=1S/C34H52N6O6/c1-23(2)17-30(41)31(42)27(18-24-9-5-3-6-10-24)37-33(44)29(20-26-21-35-22-36-26)38-32(43)28(19-25-11-7-4-8-12-25)39-34(45)40-13-15-46-16-14-40/h4,7-8,11-12,21-24,27-31,41-42H,3,5-6,9-10,13-20H2,1-2H3,(H,35,36)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29-,30-,31+/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]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]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 640.83 g/mol, XLogP of 2.31, 15 rotatable bonds, 6 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]morpholine-4-carboxamide is sourced from PubChem (CID 14213033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).