(2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide

C29H32FN5O5 — CID 171733560

IUPAC(2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)OCc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C29H32FN5O5/c1-16(2)11-23(34(3)26(37)22-12-18-19(30)8-6-10-21(18)32-22)27(38)35-15-29(13-24(35)25(31)36)28(39)33-20-9-5-4-7-17(20)14-40-29/h4-10,12,16,23-24,32H,11,13-15H2,1-3H3,(H2,31,36)(H,33,39)/t23-,24-,29?/m0/s1
InChIKeyZLKUQDYSOYKZFV-AOHZEJALSA-N
MW549.60 g/mol
LogP2.79
Rot. Bonds6

About (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide

(2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 171733560) has the molecular formula C29H32FN5O5 and a molecular weight of 549.60 g/mol. Its IUPAC name is (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID171733560
Molecular FormulaC29H32FN5O5
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Name(2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)OCc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C29H32FN5O5/c1-16(2)11-23(34(3)26(37)22-12-18-19(30)8-6-10-21(18)32-22)27(38)35-15-29(13-24(35)25(31)36)28(39)33-20-9-5-4-7-17(20)14-40-29/h4-10,12,16,23-24,32H,11,13-15H2,1-3H3,(H2,31,36)(H,33,39)/t23-,24-,29?/m0/s1
InChIKeyZLKUQDYSOYKZFV-AOHZEJALSA-N
XLogP2.79
TPSA137.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide (CID 171733560) is (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide is CC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C(N)=O)OCc1ccccc1NC2=O)N(C)C(=O)c1cc2c(F)cccc2[nH]1.
What is the InChIKey of (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is ZLKUQDYSOYKZFV-AOHZEJALSA-N. The full InChI is InChI=1S/C29H32FN5O5/c1-16(2)11-23(34(3)26(37)22-12-18-19(30)8-6-10-21(18)32-22)27(38)35-15-29(13-24(35)25(31)36)28(39)33-20-9-5-4-7-17(20)14-40-29/h4-10,12,16,23-24,32H,11,13-15H2,1-3H3,(H2,31,36)(H,33,39)/t23-,24-,29?/m0/s1.
What are the key properties of (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide?
(2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-1'-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-2-oxospiro[1,5-dihydro-4,1-benzoxazepine-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 171733560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).