(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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide

C37H59N5O5S — CID 10394843

IUPAC(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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCCN(C)C)Cc1ccccc1
InChIInChI=1S/C37H59N5O5S/c1-26(2)19-33(43)35(45)31(21-28-15-10-7-11-16-28)39-37(47)32(23-30-24-48-25-38-30)40-36(46)29(20-27-13-8-6-9-14-27)22-34(44)42(5)18-12-17-41(3)4/h6,8-9,13-14,24-26,28-29,31-33,35,43,45H,7,10-12,15-23H2,1-5H3,(H,39,47)(H,40,46)/t29-,31+,32+,33+,35-/m1/s1
InChIKeyWJZUWJNVPZQSMP-AJISXOSTSA-N
MW685.98 g/mol
LogP4.05
Rot. Bonds20

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'-[3-(dimethylamino)propyl]-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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide (PubChem CID 10394843) has the molecular formula C37H59N5O5S and a molecular weight of 685.98 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'-[3-(dimethylamino)propyl]-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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide
PubChem CID10394843
Molecular FormulaC37H59N5O5S
Molecular Weight685.98 g/mol
Exact Mass685.42
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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCCN(C)C)Cc1ccccc1
InChIInChI=1S/C37H59N5O5S/c1-26(2)19-33(43)35(45)31(21-28-15-10-7-11-16-28)39-37(47)32(23-30-24-48-25-38-30)40-36(46)29(20-27-13-8-6-9-14-27)22-34(44)42(5)18-12-17-41(3)4/h6,8-9,13-14,24-26,28-29,31-33,35,43,45H,7,10-12,15-23H2,1-5H3,(H,39,47)(H,40,46)/t29-,31+,32+,33+,35-/m1/s1
InChIKeyWJZUWJNVPZQSMP-AJISXOSTSA-N
XLogP4.05
TPSA135.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.98
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide with MolForge

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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'-[3-(dimethylamino)propyl]-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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide (CID 10394843) 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'-[3-(dimethylamino)propyl]-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'-[3-(dimethylamino)propyl]-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'-[3-(dimethylamino)propyl]-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)CCCN(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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide?
The InChIKey is WJZUWJNVPZQSMP-AJISXOSTSA-N. The full InChI is InChI=1S/C37H59N5O5S/c1-26(2)19-33(43)35(45)31(21-28-15-10-7-11-16-28)39-37(47)32(23-30-24-48-25-38-30)40-36(46)29(20-27-13-8-6-9-14-27)22-34(44)42(5)18-12-17-41(3)4/h6,8-9,13-14,24-26,28-29,31-33,35,43,45H,7,10-12,15-23H2,1-5H3,(H,39,47)(H,40,46)/t29-,31+,32+,33+,35-/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'-[3-(dimethylamino)propyl]-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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide has a molecular weight of 685.98 g/mol, XLogP of 4.05, 20 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'-[3-(dimethylamino)propyl]-N'-methylbutanediamide is sourced from PubChem (CID 10394843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).