(2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide

C37H61N4O7+ — CID 137349463

IUPAC(2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26?,29?,31-,32-,34+/m0/s1
InChIKeyNFVZHPQTUYEZDK-KLJZPOJTSA-O
MW673.92 g/mol
LogP1.54
Rot. Bonds15

About (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide

(2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 137349463) has the molecular formula C37H61N4O7+ and a molecular weight of 673.92 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
PubChem CID137349463
Molecular FormulaC37H61N4O7+
Molecular Weight673.92 g/mol
Exact Mass673.45
IUPAC Name(2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26?,29?,31-,32-,34+/m0/s1
InChIKeyNFVZHPQTUYEZDK-KLJZPOJTSA-O
XLogP1.54
TPSA150.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.92
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-3,4-dihydroxy-4-methyl-1-phenylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 137349446
N-[3-cyclohexyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 86296337
(2S)-N-[(2S)-3-cyclopentyl-1-[(2R)-oxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-(3-methoxypropanoylamino)propanoyl]amino]propanamide
CID 129160324
[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 118691162
(2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 155547121
N-[(2S)-1-[[(2R)-1-[[(2S)-5-amino-1-cyclohexyl-4,4-difluoro-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide;hydrochloride
CID 45262714
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021711
N-[1-[[1-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-hydroxycyclobutane-1-carboxamide
CID 86297508
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10462166
(2S)-2-[[(2S)-2-[[2-(4-fluorooxan-4-yl)acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 176956000
(2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 145433232
N-[(2R)-1-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2R)-oxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 148818677

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 137349463) is (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@@H](CC2CCC(C3CCCCC3)CC2)[C@@H](O)C(C)(C)O)cc1.
What is the InChIKey of (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?
The InChIKey is NFVZHPQTUYEZDK-KLJZPOJTSA-O. The full InChI is InChI=1S/C37H60N4O7/c1-25(38-33(42)24-41-18-20-48-21-19-41)35(44)40-32(23-27-12-16-30(47-4)17-13-27)36(45)39-31(34(43)37(2,3)46)22-26-10-14-29(15-11-26)28-8-6-5-7-9-28/h12-13,16-17,25-26,28-29,31-32,34,43,46H,5-11,14-15,18-24H2,1-4H3,(H,38,42)(H,39,45)(H,40,44)/p+1/t25-,26?,29?,31-,32-,34+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?
(2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 673.92 g/mol, XLogP of 1.54, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-(4-cyclohexylcyclohexyl)-3,4-dihydroxy-4-methylpentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 137349463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).