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

C31H50N4O6S — CID 15755388

IUPAC(1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
SMILESCC[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/C31H50N4O6S/c1-4-22-26(27(22)31(40)35-10-12-41-13-11-35)30(39)34-24(16-21-17-42-18-32-21)29(38)33-23(15-20-8-6-5-7-9-20)28(37)25(36)14-19(2)3/h17-20,22-28,36-37H,4-16H2,1-3H3,(H,33,38)(H,34,39)/t22-,23+,24+,25+,26+,27+,28-/m1/s1
InChIKeyMUNQGAHPVJUYDH-JIHIRQPLSA-N
MW606.83 g/mol
LogP2.52
Rot. Bonds14

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

(1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide (PubChem CID 15755388) has the molecular formula C31H50N4O6S and a molecular weight of 606.83 g/mol. Its IUPAC name is (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
PubChem CID15755388
Molecular FormulaC31H50N4O6S
Molecular Weight606.83 g/mol
Exact Mass606.35
IUPAC Name(1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
SMILESCC[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/C31H50N4O6S/c1-4-22-26(27(22)31(40)35-10-12-41-13-11-35)30(39)34-24(16-21-17-42-18-32-21)29(38)33-23(15-20-8-6-5-7-9-20)28(37)25(36)14-19(2)3/h17-20,22-28,36-37H,4-16H2,1-3H3,(H,33,38)(H,34,39)/t22-,23+,24+,25+,26+,27+,28-/m1/s1
InChIKeyMUNQGAHPVJUYDH-JIHIRQPLSA-N
XLogP2.52
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.83
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide (CID 15755388) is (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide is CC[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 (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is MUNQGAHPVJUYDH-JIHIRQPLSA-N. The full InChI is InChI=1S/C31H50N4O6S/c1-4-22-26(27(22)31(40)35-10-12-41-13-11-35)30(39)34-24(16-21-17-42-18-32-21)29(38)33-23(15-20-8-6-5-7-9-20)28(37)25(36)14-19(2)3/h17-20,22-28,36-37H,4-16H2,1-3H3,(H,33,38)(H,34,39)/t22-,23+,24+,25+,26+,27+,28-/m1/s1.
What are the key properties of (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide?
(1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 606.83 g/mol, XLogP of 2.52, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-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-ethyl-3-(morpholine-4-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 15755388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).