1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C30H38FN7O4 — CID 153347247

IUPAC1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CCC(=O)N3CCC(F)C3)C2)cc1
InChIInChI=1S/C30H38FN7O4/c1-36-26-9-5-20(14-25(26)34-35-36)16-33-29(40)27-15-21(13-19-3-6-23(42-2)7-4-19)17-38(27)30(41)24(32)8-10-28(39)37-12-11-22(31)18-37/h3-7,9,14,21-22,24,27H,8,10-13,15-18,32H2,1-2H3,(H,33,40)
InChIKeyDHINWDCAWCQHSN-UHFFFAOYSA-N
MW579.68 g/mol
LogP1.73
Rot. Bonds10

About 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 153347247) has the molecular formula C30H38FN7O4 and a molecular weight of 579.68 g/mol. Its IUPAC name is 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID153347247
Molecular FormulaC30H38FN7O4
Molecular Weight579.68 g/mol
Exact Mass579.30
IUPAC Name1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CCC(=O)N3CCC(F)C3)C2)cc1
InChIInChI=1S/C30H38FN7O4/c1-36-26-9-5-20(14-25(26)34-35-36)16-33-29(40)27-15-21(13-19-3-6-23(42-2)7-4-19)17-38(27)30(41)24(32)8-10-28(39)37-12-11-22(31)18-37/h3-7,9,14,21-22,24,27H,8,10-13,15-18,32H2,1-2H3,(H,33,40)
InChIKeyDHINWDCAWCQHSN-UHFFFAOYSA-N
XLogP1.73
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 153347247) is 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CCC(=O)N3CCC(F)C3)C2)cc1.
What is the InChIKey of 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DHINWDCAWCQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O4/c1-36-26-9-5-20(14-25(26)34-35-36)16-33-29(40)27-15-21(13-19-3-6-23(42-2)7-4-19)17-38(27)30(41)24(32)8-10-28(39)37-12-11-22(31)18-37/h3-7,9,14,21-22,24,27H,8,10-13,15-18,32H2,1-2H3,(H,33,40).
What are the key properties of 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(3-fluoropyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153347247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).