(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

C26H28N6O6 — CID 95565998

IUPAC(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCC(=O)N3)ccc12
InChIInChI=1S/C26H28N6O6/c1-14-9-23(34)38-21-11-15(4-5-17(14)21)29-25(36)20-3-2-8-32(20)26(37)19(10-16-12-27-13-28-16)31-24(35)18-6-7-22(33)30-18/h4-5,9,11-13,18-20H,2-3,6-8,10H2,1H3,(H,27,28)(H,29,36)(H,30,33)(H,31,35)/t18-,19-,20-/m0/s1
InChIKeyMZUKTPVHFSNFMB-UFYCRDLUSA-N
MW520.55 g/mol
LogP0.76
Rot. Bonds7

About (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 95565998) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID95565998
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCC(=O)N3)ccc12
InChIInChI=1S/C26H28N6O6/c1-14-9-23(34)38-21-11-15(4-5-17(14)21)29-25(36)20-3-2-8-32(20)26(37)19(10-16-12-27-13-28-16)31-24(35)18-6-7-22(33)30-18/h4-5,9,11-13,18-20H,2-3,6-8,10H2,1H3,(H,27,28)(H,29,36)(H,30,33)(H,31,35)/t18-,19-,20-/m0/s1
InChIKeyMZUKTPVHFSNFMB-UFYCRDLUSA-N
XLogP0.76
TPSA166.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 95565998) is (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCC(=O)N3)ccc12.
What is the InChIKey of (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MZUKTPVHFSNFMB-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-14-9-23(34)38-21-11-15(4-5-17(14)21)29-25(36)20-3-2-8-32(20)26(37)19(10-16-12-27-13-28-16)31-24(35)18-6-7-22(33)30-18/h4-5,9,11-13,18-20H,2-3,6-8,10H2,1H3,(H,27,28)(H,29,36)(H,30,33)(H,31,35)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(1H-imidazol-5-yl)-1-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 95565998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).