(2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide

C26H32N8O3 — CID 139553992

IUPAC(2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide
SMILES[H]/N=C/[C@H](CCc1ccccc1)C(=O)N1C[C@@H](NC(=O)NC)C[C@H]1C(=O)NCc1ccc2c(c1)nnn2C
InChIInChI=1S/C26H32N8O3/c1-28-26(37)30-20-13-23(24(35)29-15-18-9-11-22-21(12-18)31-32-33(22)2)34(16-20)25(36)19(14-27)10-8-17-6-4-3-5-7-17/h3-7,9,11-12,14,19-20,23,27H,8,10,13,15-16H2,1-2H3,(H,29,35)(H2,28,30,37)/b27-14+/t19-,20-,23-/m0/s1
InChIKeySHBDKUHUGCONOB-WOUJTUNMSA-N
MW504.60 g/mol
LogP1.38
Rot. Bonds9

About (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 139553992) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID139553992
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name(2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide
SMILES[H]/N=C/[C@H](CCc1ccccc1)C(=O)N1C[C@@H](NC(=O)NC)C[C@H]1C(=O)NCc1ccc2c(c1)nnn2C
InChIInChI=1S/C26H32N8O3/c1-28-26(37)30-20-13-23(24(35)29-15-18-9-11-22-21(12-18)31-32-33(22)2)34(16-20)25(36)19(14-27)10-8-17-6-4-3-5-7-17/h3-7,9,11-12,14,19-20,23,27H,8,10,13,15-16H2,1-2H3,(H,29,35)(H2,28,30,37)/b27-14+/t19-,20-,23-/m0/s1
InChIKeySHBDKUHUGCONOB-WOUJTUNMSA-N
XLogP1.38
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide (CID 139553992) is (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide is [H]/N=C/[C@H](CCc1ccccc1)C(=O)N1C[C@@H](NC(=O)NC)C[C@H]1C(=O)NCc1ccc2c(c1)nnn2C.
What is the InChIKey of (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is SHBDKUHUGCONOB-WOUJTUNMSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-28-26(37)30-20-13-23(24(35)29-15-18-9-11-22-21(12-18)31-32-33(22)2)34(16-20)25(36)19(14-27)10-8-17-6-4-3-5-7-17/h3-7,9,11-12,14,19-20,23,27H,8,10,13,15-16H2,1-2H3,(H,29,35)(H2,28,30,37)/b27-14+/t19-,20-,23-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 1.38, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-methanimidoyl-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(methylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).