(1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide

C33H54N4O6S — CID 15755390

IUPAC(1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
SMILESCC(C)C[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C33H54N4O6S/c1-20(2)14-24-28(29(24)33(42)37-10-12-43-13-11-37)32(41)36-26(17-23-18-44-19-34-23)31(40)35-25(16-22-8-6-5-7-9-22)30(39)27(38)15-21(3)4/h18-22,24-30,38-39H,5-17H2,1-4H3,(H,35,40)(H,36,41)/t24-,25-,26-,27-,28+,29+,30+/m0/s1
InChIKeyKALQXTCVCGUSCK-GGOLWSEHSA-N
MW634.88 g/mol
LogP3.16
Rot. Bonds15

About (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide

(1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide (PubChem CID 15755390) has the molecular formula C33H54N4O6S and a molecular weight of 634.88 g/mol. Its IUPAC name is (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
PubChem CID15755390
Molecular FormulaC33H54N4O6S
Molecular Weight634.88 g/mol
Exact Mass634.38
IUPAC Name(1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
SMILESCC(C)C[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C33H54N4O6S/c1-20(2)14-24-28(29(24)33(42)37-10-12-43-13-11-37)32(41)36-26(17-23-18-44-19-34-23)31(40)35-25(16-22-8-6-5-7-9-22)30(39)27(38)15-21(3)4/h18-22,24-30,38-39H,5-17H2,1-4H3,(H,35,40)(H,36,41)/t24-,25-,26-,27-,28+,29+,30+/m0/s1
InChIKeyKALQXTCVCGUSCK-GGOLWSEHSA-N
XLogP3.16
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.88
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide (CID 15755390) is (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide is CC(C)C[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is KALQXTCVCGUSCK-GGOLWSEHSA-N. The full InChI is InChI=1S/C33H54N4O6S/c1-20(2)14-24-28(29(24)33(42)37-10-12-43-13-11-37)32(41)36-26(17-23-18-44-19-34-23)31(40)35-25(16-22-8-6-5-7-9-22)30(39)27(38)15-21(3)4/h18-22,24-30,38-39H,5-17H2,1-4H3,(H,35,40)(H,36,41)/t24-,25-,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
(1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 634.88 g/mol, XLogP of 3.16, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-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]-2-(2-methylpropyl)-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 15755390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).