(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide

C29H39ClN2O8 — CID 138644168

IUPAC(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
SMILESC#C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)C2(C)O[C@H]2[C@H](C)[C@@H]2C[C@](O)([C@@H](C)OC)NC(=O)O2)c1
InChIInChI=1S/C29H39ClN2O8/c1-9-10-16(2)11-19-12-20(25(30)21(13-19)38-8)32(6)24(34)14-23(33)28(5)26(40-28)17(3)22-15-29(36,18(4)37-7)31-27(35)39-22/h1,10,12-13,17-18,22-23,26,33,36H,11,14-15H2,2-8H3,(H,31,35)/b16-10+/t17-,18-,22+,23+,26+,28?,29+/m1/s1
InChIKeyNUVYOYLOQZPWCY-UHGARLIQSA-N
MW579.09 g/mol
LogP3.20
Rot. Bonds11

About (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide

(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide (PubChem CID 138644168) has the molecular formula C29H39ClN2O8 and a molecular weight of 579.09 g/mol. Its IUPAC name is (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
PubChem CID138644168
Molecular FormulaC29H39ClN2O8
Molecular Weight579.09 g/mol
Exact Mass578.24
IUPAC Name(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide
SMILESC#C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)C2(C)O[C@H]2[C@H](C)[C@@H]2C[C@](O)([C@@H](C)OC)NC(=O)O2)c1
InChIInChI=1S/C29H39ClN2O8/c1-9-10-16(2)11-19-12-20(25(30)21(13-19)38-8)32(6)24(34)14-23(33)28(5)26(40-28)17(3)22-15-29(36,18(4)37-7)31-27(35)39-22/h1,10,12-13,17-18,22-23,26,33,36H,11,14-15H2,2-8H3,(H,31,35)/b16-10+/t17-,18-,22+,23+,26+,28?,29+/m1/s1
InChIKeyNUVYOYLOQZPWCY-UHGARLIQSA-N
XLogP3.20
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.09
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?
The IUPAC name of (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide (CID 138644168) is (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide.
What is the SMILES notation for (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?
The canonical SMILES for (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide is C#C/C=C(\C)Cc1cc(OC)c(Cl)c(N(C)C(=O)C[C@H](O)C2(C)O[C@H]2[C@H](C)[C@@H]2C[C@](O)([C@@H](C)OC)NC(=O)O2)c1.
What is the InChIKey of (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?
The InChIKey is NUVYOYLOQZPWCY-UHGARLIQSA-N. The full InChI is InChI=1S/C29H39ClN2O8/c1-9-10-16(2)11-19-12-20(25(30)21(13-19)38-8)32(6)24(34)14-23(33)28(5)26(40-28)17(3)22-15-29(36,18(4)37-7)31-27(35)39-22/h1,10,12-13,17-18,22-23,26,33,36H,11,14-15H2,2-8H3,(H,31,35)/b16-10+/t17-,18-,22+,23+,26+,28?,29+/m1/s1.
What are the key properties of (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide?
(3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide has a molecular weight of 579.09 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-chloro-3-methoxy-5-[(E)-2-methylpent-2-en-4-ynyl]phenyl]-3-hydroxy-3-[(3S)-3-[(1R)-1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide is sourced from PubChem (CID 138644168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).