(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

C35H53N3O5S — CID 139978665

IUPAC(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1cccs1
InChIInChI=1S/C35H53N3O5S/c1-24(2)19-31(39)34(42)30(20-26-13-8-6-9-14-26)36-35(43)28(21-29-17-12-18-44-29)22-32(40)38(23-33(41)37(4)5)25(3)27-15-10-7-11-16-27/h7,10-12,15-18,24-26,28,30-31,34,39,42H,6,8-9,13-14,19-23H2,1-5H3,(H,36,43)/t25-,28-,30-,31-,34+/m0/s1
InChIKeyDUPICPKTCSEAFX-UUMOHPNVSA-N
MW627.89 g/mol
LogP5.20
Rot. Bonds16

About (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

(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 (PubChem CID 139978665) has the molecular formula C35H53N3O5S and a molecular weight of 627.89 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]-N'-[(1S)-1-phenylethyl]-2-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound Name(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
PubChem CID139978665
Molecular FormulaC35H53N3O5S
Molecular Weight627.89 g/mol
Exact Mass627.37
IUPAC Name(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
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1cccs1
InChIInChI=1S/C35H53N3O5S/c1-24(2)19-31(39)34(42)30(20-26-13-8-6-9-14-26)36-35(43)28(21-29-17-12-18-44-29)22-32(40)38(23-33(41)37(4)5)25(3)27-15-10-7-11-16-27/h7,10-12,15-18,24-26,28,30-31,34,39,42H,6,8-9,13-14,19-23H2,1-5H3,(H,36,43)/t25-,28-,30-,31-,34+/m0/s1
InChIKeyDUPICPKTCSEAFX-UUMOHPNVSA-N
XLogP5.20
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.89
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide
CID 70076360
(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
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]-2-(pyridin-3-ylmethyl)butanediamide
CID 70075169
(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)-2-benzyl-N-[(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]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10462138
(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
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
CID 67840502
(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
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
CID 70108246
(2R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-6-phenylhexanamide
CID 18655448

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]-N'-[(1S)-1-phenylethyl]-2-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of (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) is (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.
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]-N'-[(1S)-1-phenylethyl]-2-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for (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 is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c1ccccc1)Cc1cccs1.
What is the InChIKey of (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?
The InChIKey is DUPICPKTCSEAFX-UUMOHPNVSA-N. The full InChI is InChI=1S/C35H53N3O5S/c1-24(2)19-31(39)34(42)30(20-26-13-8-6-9-14-26)36-35(43)28(21-29-17-12-18-44-29)22-32(40)38(23-33(41)37(4)5)25(3)27-15-10-7-11-16-27/h7,10-12,15-18,24-26,28,30-31,34,39,42H,6,8-9,13-14,19-23H2,1-5H3,(H,36,43)/t25-,28-,30-,31-,34+/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]-N'-[(1S)-1-phenylethyl]-2-(thiophen-2-ylmethyl)butanediamide?
(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 has a molecular weight of 627.89 g/mol, XLogP of 5.20, 16 rotatable bonds, 3 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]-N'-[(1S)-1-phenylethyl]-2-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 139978665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).