(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-pyridin-2-ylethyl)butanediamide

C38H53N5O5S — CID 10055443

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'-(2-pyridin-2-ylethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)NCCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C38H53N5O5S/c1-26(2)19-34(44)36(46)32(21-28-13-7-4-8-14-28)42-38(48)33(23-31-24-49-25-41-31)43-37(47)29(20-27-11-5-3-6-12-27)22-35(45)40-18-16-30-15-9-10-17-39-30/h3,5-6,9-12,15,17,24-26,28-29,32-34,36,44,46H,4,7-8,13-14,16,18-23H2,1-2H3,(H,40,45)(H,42,48)(H,43,47)/t29-,32+,33+,34+,36-/m1/s1
InChIKeyUEDBHZMPFGYFPJ-DIIQFSBDSA-N
MW691.94 g/mol
LogP4.40
Rot. Bonds19

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-pyridin-2-ylethyl)butanediamide

(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-pyridin-2-ylethyl)butanediamide (PubChem CID 10055443) has the molecular formula C38H53N5O5S and a molecular weight of 691.94 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-pyridin-2-ylethyl)butanediamide.

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-pyridin-2-ylethyl)butanediamide
PubChem CID10055443
Molecular FormulaC38H53N5O5S
Molecular Weight691.94 g/mol
Exact Mass691.38
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-pyridin-2-ylethyl)butanediamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)NCCc1ccccn1)Cc1ccccc1
InChIInChI=1S/C38H53N5O5S/c1-26(2)19-34(44)36(46)32(21-28-13-7-4-8-14-28)42-38(48)33(23-31-24-49-25-41-31)43-37(47)29(20-27-11-5-3-6-12-27)22-35(45)40-18-16-30-15-9-10-17-39-30/h3,5-6,9-12,15,17,24-26,28-29,32-34,36,44,46H,4,7-8,13-14,16,18-23H2,1-2H3,(H,40,45)(H,42,48)(H,43,47)/t29-,32+,33+,34+,36-/m1/s1
InChIKeyUEDBHZMPFGYFPJ-DIIQFSBDSA-N
XLogP4.40
TPSA153.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.94
LogP ≤ 54.40
H-Bond Donors ≤ 55
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'-(2-pyridin-2-ylethyl)butanediamide 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'-(2-pyridin-2-ylethyl)butanediamide?
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-pyridin-2-ylethyl)butanediamide (CID 10055443) 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-pyridin-2-ylethyl)butanediamide.
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-pyridin-2-ylethyl)butanediamide?
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-pyridin-2-ylethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)NCCc1ccccn1)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-pyridin-2-ylethyl)butanediamide?
The InChIKey is UEDBHZMPFGYFPJ-DIIQFSBDSA-N. The full InChI is InChI=1S/C38H53N5O5S/c1-26(2)19-34(44)36(46)32(21-28-13-7-4-8-14-28)42-38(48)33(23-31-24-49-25-41-31)43-37(47)29(20-27-11-5-3-6-12-27)22-35(45)40-18-16-30-15-9-10-17-39-30/h3,5-6,9-12,15,17,24-26,28-29,32-34,36,44,46H,4,7-8,13-14,16,18-23H2,1-2H3,(H,40,45)(H,42,48)(H,43,47)/t29-,32+,33+,34+,36-/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-pyridin-2-ylethyl)butanediamide?
(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-pyridin-2-ylethyl)butanediamide has a molecular weight of 691.94 g/mol, XLogP of 4.40, 19 rotatable bonds, 5 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-pyridin-2-ylethyl)butanediamide is sourced from PubChem (CID 10055443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).