N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide

C39H55N5O5S — CID 54188073

IUPACN-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1nccs1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C39H55N5O5S/c1-29(2)24-34(45)39(49)33(25-30-12-6-4-7-13-30)44(27-35-41-21-23-50-35)37(47)18-17-36(46)43(26-31-14-8-5-9-15-31)28-38(48)42(3)22-19-32-16-10-11-20-40-32/h5,8-11,14-16,20-21,23,29-30,33-34,39,45,49H,4,6-7,12-13,17-19,22,24-28H2,1-3H3/t33-,34-,39+/m0/s1
InChIKeyPGNJOZSFNLYSOC-XWCRKRNLSA-N
MW705.97 g/mol
LogP5.48
Rot. Bonds19

About N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide

N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide (PubChem CID 54188073) has the molecular formula C39H55N5O5S and a molecular weight of 705.97 g/mol. Its IUPAC name is N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide
PubChem CID54188073
Molecular FormulaC39H55N5O5S
Molecular Weight705.97 g/mol
Exact Mass705.39
IUPAC NameN-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1nccs1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C39H55N5O5S/c1-29(2)24-34(45)39(49)33(25-30-12-6-4-7-13-30)44(27-35-41-21-23-50-35)37(47)18-17-36(46)43(26-31-14-8-5-9-15-31)28-38(48)42(3)22-19-32-16-10-11-20-40-32/h5,8-11,14-16,20-21,23,29-30,33-34,39,45,49H,4,6-7,12-13,17-19,22,24-28H2,1-3H3/t33-,34-,39+/m0/s1
InChIKeyPGNJOZSFNLYSOC-XWCRKRNLSA-N
XLogP5.48
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.97
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide?
The IUPAC name of N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide (CID 54188073) is N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide.
What is the SMILES notation for N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide?
The canonical SMILES for N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1nccs1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide?
The InChIKey is PGNJOZSFNLYSOC-XWCRKRNLSA-N. The full InChI is InChI=1S/C39H55N5O5S/c1-29(2)24-34(45)39(49)33(25-30-12-6-4-7-13-30)44(27-35-41-21-23-50-35)37(47)18-17-36(46)43(26-31-14-8-5-9-15-31)28-38(48)42(3)22-19-32-16-10-11-20-40-32/h5,8-11,14-16,20-21,23,29-30,33-34,39,45,49H,4,6-7,12-13,17-19,22,24-28H2,1-3H3/t33-,34-,39+/m0/s1.
What are the key properties of N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide?
N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide has a molecular weight of 705.97 g/mol, XLogP of 5.48, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]-N'-(1,3-thiazol-2-ylmethyl)butanediamide is sourced from PubChem (CID 54188073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).