(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide

C34H53N5O5 — CID 70075656

IUPAC(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC(=O)N(C)C)C(=O)[C@@H](CC(=O)N[C@@H](C)c1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C34H53N5O5/c1-23(2)16-30(40)33(43)29(17-25-12-8-6-9-13-25)39(21-32(42)38(4)5)34(44)27(18-28-20-35-22-36-28)19-31(41)37-24(3)26-14-10-7-11-15-26/h7,10-11,14-15,20,22-25,27,29-30,33,40,43H,6,8-9,12-13,16-19,21H2,1-5H3,(H,35,36)(H,37,41)/t24-,27+,29-,30-,33+/m0/s1
InChIKeyNSOSMDPKBLPHPX-SWOFUSQASA-N
MW611.83 g/mol
LogP3.86
Rot. Bonds16

About (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide (PubChem CID 70075656) has the molecular formula C34H53N5O5 and a molecular weight of 611.83 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide
PubChem CID70075656
Molecular FormulaC34H53N5O5
Molecular Weight611.83 g/mol
Exact Mass611.40
IUPAC Name(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC(=O)N(C)C)C(=O)[C@@H](CC(=O)N[C@@H](C)c1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C34H53N5O5/c1-23(2)16-30(40)33(43)29(17-25-12-8-6-9-13-25)39(21-32(42)38(4)5)34(44)27(18-28-20-35-22-36-28)19-31(41)37-24(3)26-14-10-7-11-15-26/h7,10-11,14-15,20,22-25,27,29-30,33,40,43H,6,8-9,12-13,16-19,21H2,1-5H3,(H,35,36)(H,37,41)/t24-,27+,29-,30-,33+/m0/s1
InChIKeyNSOSMDPKBLPHPX-SWOFUSQASA-N
XLogP3.86
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.83
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide with MolForge

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Related Compounds

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 70077191
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide
CID 70075597
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]cyclohexanecarboxamide
CID 14212950
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 70075686
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 101004278
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(1S)-1-phenylethyl]-2-(thiophen-2-ylmethyl)butanediamide
CID 139978665
[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-[dimethylcarbamoyl(methyl)amino]-N-methylcarbamate
CID 14653679
(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
CID 70049526
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699
(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54421383
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-[2-(dimethylamino)-2-oxoethyl]-N'-[(2R)-2-hydroxy-2-phenylethyl]-2-(1,3-thiazol-4-ylmethyl)butanediamide
CID 70046063
[(2S)-2-benzyl-3-[[(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]-methylamino]-3-oxopropyl] carbamate
CID 67876485

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
The IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide (CID 70075656) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide.
What is the SMILES notation for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC(=O)N(C)C)C(=O)[C@@H](CC(=O)N[C@@H](C)c1ccccc1)Cc1cnc[nH]1.
What is the InChIKey of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
The InChIKey is NSOSMDPKBLPHPX-SWOFUSQASA-N. The full InChI is InChI=1S/C34H53N5O5/c1-23(2)16-30(40)33(43)29(17-25-12-8-6-9-13-25)39(21-32(42)38(4)5)34(44)27(18-28-20-35-22-36-28)19-31(41)37-24(3)26-14-10-7-11-15-26/h7,10-11,14-15,20,22-25,27,29-30,33,40,43H,6,8-9,12-13,16-19,21H2,1-5H3,(H,35,36)(H,37,41)/t24-,27+,29-,30-,33+/m0/s1.
What are the key properties of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide?
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide has a molecular weight of 611.83 g/mol, XLogP of 3.86, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(1H-imidazol-5-ylmethyl)-N'-[(1S)-1-phenylethyl]butanediamide is sourced from PubChem (CID 70075656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).