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

C30H38FN7O4 — CID 167175894

IUPAC(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CC[C@H](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)/t21-,22+,24-,27+/m1/s1
InChIKeyDHINWDCAWCQHSN-WWUAOZGZSA-N
MW579.68 g/mol
LogP1.73
Rot. Bonds10

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

(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167175894) has the molecular formula C30H38FN7O4 and a molecular weight of 579.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID167175894
Molecular FormulaC30H38FN7O4
Molecular Weight579.68 g/mol
Exact Mass579.30
IUPAC Name(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CC[C@H](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)/t21-,22+,24-,27+/m1/s1
InChIKeyDHINWDCAWCQHSN-WWUAOZGZSA-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

Analyze (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Asn04885796
CID 3191600
2-[(4-Acetylamino-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-2-(4-methoxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191469
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
1-Cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024634
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(3-methoxyphenyl)acetamido]-N-benzyl-2-(4-methoxyphenyl)acetamide
CID 3188601
1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide
CID 1083882
2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1469834
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(4-methoxyphenyl)acetamido]-N-benzyl-2-(4-fluorophenyl)acetamide
CID 3188591
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(4-fluorophenyl)acetamido]-N-benzyl-2-(4-methoxyphenyl)acetamide
CID 3188604
2-[(2-Benzotriazol-1-yl-acetyl)-cyclopropyl-amino]-N-(4-fluoro-phenyl)-2-(4-methoxy-phenyl)-acetamide
CID 3202421
2-[(2-Benzotriazol-1-yl-acetyl)-butyl-amino]-N-(2-methoxy-ethyl)-2-(4-methoxy-phenyl)-acetamide
CID 654488
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(4-methoxyphenyl)acetamido]-N-benzyl-2-(4-methoxyphenyl)acetamide
CID 3188600

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 167175894) is (2S,4R)-1-[(2R)-2-amino-5-[(3S)-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 (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CC[C@H](F)C3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DHINWDCAWCQHSN-WWUAOZGZSA-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)/t21-,22+,24-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-amino-5-[(3S)-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 (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).