(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide

C33H36ClF3N4O3 — CID 130274304

IUPAC(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide
SMILESCC(=O)N1CCC2(CC1)CNCC(CCc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2
InChIInChI=1S/C33H36ClF3N4O3/c1-20(42)41-13-11-33(12-14-41)19-39-18-26(44-33)9-10-27-28(37)3-2-4-29(27)40-32(43)31(38)30(21-5-7-23(34)8-6-21)22-15-24(35)17-25(36)16-22/h2-8,15-17,26,30-31,39H,9-14,18-19,38H2,1H3,(H,40,43)/t26?,30?,31-/m0/s1
InChIKeyRRHSLRURXYYCOQ-OYDDBBPWSA-N
MW629.12 g/mol
LogP5.16
Rot. Bonds8

About (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide

(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide (PubChem CID 130274304) has the molecular formula C33H36ClF3N4O3 and a molecular weight of 629.12 g/mol. Its IUPAC name is (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide
PubChem CID130274304
Molecular FormulaC33H36ClF3N4O3
Molecular Weight629.12 g/mol
Exact Mass628.24
IUPAC Name(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide
SMILESCC(=O)N1CCC2(CC1)CNCC(CCc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2
InChIInChI=1S/C33H36ClF3N4O3/c1-20(42)41-13-11-33(12-14-41)19-39-18-26(44-33)9-10-27-28(37)3-2-4-29(27)40-32(43)31(38)30(21-5-7-23(34)8-6-21)22-15-24(35)17-25(36)16-22/h2-8,15-17,26,30-31,39H,9-14,18-19,38H2,1H3,(H,40,43)/t26?,30?,31-/m0/s1
InChIKeyRRHSLRURXYYCOQ-OYDDBBPWSA-N
XLogP5.16
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide?
The IUPAC name of (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide (CID 130274304) is (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide.
What is the SMILES notation for (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide?
The canonical SMILES for (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide is CC(=O)N1CCC2(CC1)CNCC(CCc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2.
What is the InChIKey of (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide?
The InChIKey is RRHSLRURXYYCOQ-OYDDBBPWSA-N. The full InChI is InChI=1S/C33H36ClF3N4O3/c1-20(42)41-13-11-33(12-14-41)19-39-18-26(44-33)9-10-27-28(37)3-2-4-29(27)40-32(43)31(38)30(21-5-7-23(34)8-6-21)22-15-24(35)17-25(36)16-22/h2-8,15-17,26,30-31,39H,9-14,18-19,38H2,1H3,(H,40,43)/t26?,30?,31-/m0/s1.
What are the key properties of (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide?
(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide has a molecular weight of 629.12 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide is sourced from PubChem (CID 130274304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).