(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

C36H57N5O5S — CID 10462138

About (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

(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 (PubChem CID 10462138) has the molecular formula C36H57N5O5S and a molecular weight of 671.95 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10462138
• Molecular Formula: C36H57N5O5S
• Molecular Weight: 671.95 g/mol
• Exact Mass: 671.41
• IUPAC Name: (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
• SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1
• InChI: InChI=1S/C36H57N5O5S/c1-25(2)18-32(42)34(44)30(20-27-14-10-7-11-15-27)38-36(46)31(22-29-23-47-24-37-29)39-35(45)28(19-26-12-8-6-9-13-26)21-33(43)41(5)17-16-40(3)4/h6,8-9,12-13,23-25,27-28,30-32,34,42,44H,7,10-11,14-22H2,1-5H3,(H,38,46)(H,39,45)/t28-,30+,31+,32+,34-/m1/s1
• InChIKey: OGCVGDHZGSQWQR-YVNNRUMDSA-N
• XLogP: 3.66
• TPSA: 135.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.95
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN(C)C)Cc1ccccc1.

What is the InChIKey of (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?

The InChIKey is OGCVGDHZGSQWQR-YVNNRUMDSA-N. The full InChI is InChI=1S/C36H57N5O5S/c1-25(2)18-32(42)34(44)30(20-27-14-10-7-11-15-27)38-36(46)31(22-29-23-47-24-37-29)39-35(45)28(19-26-12-8-6-9-13-26)21-33(43)41(5)17-16-40(3)4/h6,8-9,12-13,23-25,27-28,30-32,34,42,44H,7,10-11,14-22H2,1-5H3,(H,38,46)(H,39,45)/t28-,30+,31+,32+,34-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 671.95 g/mol, XLogP of 3.66, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10462138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).