propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate

C38H57N5O7S — CID 54020021

IUPACpropan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate
SMILESCC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1nccs1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1(O)CCCCC1
InChIInChI=1S/C38H57N5O7S/c1-28(2)50-37(48)36(47)31(24-29-12-6-4-7-13-29)43(25-32-40-21-23-51-32)34(45)16-15-33(44)42(27-38(49)18-9-5-10-19-38)26-35(46)41(3)22-17-30-14-8-11-20-39-30/h8,11,14,20-21,23,28-29,31,36,47,49H,4-7,9-10,12-13,15-19,22,24-27H2,1-3H3/t31-,36+/m0/s1
InChIKeyKYGUESVNLOZOPQ-SVXHESJVSA-N
MW727.97 g/mol
LogP4.52
Rot. Bonds18

About propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate

propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate (PubChem CID 54020021) has the molecular formula C38H57N5O7S and a molecular weight of 727.97 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate
PubChem CID54020021
Molecular FormulaC38H57N5O7S
Molecular Weight727.97 g/mol
Exact Mass727.40
IUPAC Namepropan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate
SMILESCC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1nccs1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1(O)CCCCC1
InChIInChI=1S/C38H57N5O7S/c1-28(2)50-37(48)36(47)31(24-29-12-6-4-7-13-29)43(25-32-40-21-23-51-32)34(45)16-15-33(44)42(27-38(49)18-9-5-10-19-38)26-35(46)41(3)22-17-30-14-8-11-20-39-30/h8,11,14,20-21,23,28-29,31,36,47,49H,4-7,9-10,12-13,15-19,22,24-27H2,1-3H3/t31-,36+/m0/s1
InChIKeyKYGUESVNLOZOPQ-SVXHESJVSA-N
XLogP4.52
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.97
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate?
The IUPAC name of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate (CID 54020021) is propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate.
What is the SMILES notation for propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate?
The canonical SMILES for propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate is CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1nccs1)C(=O)CCC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1(O)CCCCC1.
What is the InChIKey of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate?
The InChIKey is KYGUESVNLOZOPQ-SVXHESJVSA-N. The full InChI is InChI=1S/C38H57N5O7S/c1-28(2)50-37(48)36(47)31(24-29-12-6-4-7-13-29)43(25-32-40-21-23-51-32)34(45)16-15-33(44)42(27-38(49)18-9-5-10-19-38)26-35(46)41(3)22-17-30-14-8-11-20-39-30/h8,11,14,20-21,23,28-29,31,36,47,49H,4-7,9-10,12-13,15-19,22,24-27H2,1-3H3/t31-,36+/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate?
propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate has a molecular weight of 727.97 g/mol, XLogP of 4.52, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[4-[(1-hydroxycyclohexyl)methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoyl]-(1,3-thiazol-2-ylmethyl)amino]butanoate is sourced from PubChem (CID 54020021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).