(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide

C24H25ClN6O4 — CID 71009708

IUPAC(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21
InChIInChI=1S/C24H25ClN6O4/c25-13-5-6-21-16(9-13)17(7-8-35-21)28-22(32)20-10-14(26)11-31(20)24(34)29-18-12-30(23(27)33)19-4-2-1-3-15(18)19/h1-6,9,12,14,17,20H,7-8,10-11,26H2,(H2,27,33)(H,28,32)(H,29,34)/t14-,17?,20-/m0/s1
InChIKeyHPNZSIDPFDWGIW-GCTQLOCRSA-N
MW496.96 g/mol
LogP2.80
Rot. Bonds3

About (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 71009708) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID71009708
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC Name(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21
InChIInChI=1S/C24H25ClN6O4/c25-13-5-6-21-16(9-13)17(7-8-35-21)28-22(32)20-10-14(26)11-31(20)24(34)29-18-12-30(23(27)33)19-4-2-1-3-15(18)19/h1-6,9,12,14,17,20H,7-8,10-11,26H2,(H2,27,33)(H,28,32)(H,29,34)/t14-,17?,20-/m0/s1
InChIKeyHPNZSIDPFDWGIW-GCTQLOCRSA-N
XLogP2.80
TPSA144.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 71009427
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
CID 71042230
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
[(3S,5S)-1-[(1-carbamoylindol-3-yl)carbamoyl]-5-[(3-chloro-2,6-difluorophenyl)methylcarbamoyl]pyrrolidin-3-yl] methyl carbonate
CID 130301608
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108764768
1-N-(1-carbamoylindol-3-yl)-2-N-(4-methyl-2-oxooxolan-3-yl)pyrrolidine-1,2-dicarboxamide
CID 123971652
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
N-[(4R)-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-dibenzofuran-2-ylacetamide
CID 68795382
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
2-(1-adamantyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108764701
(6-chloro-3,4-dihydro-2H-chromen-4-yl)hydrazine
CID 53403029
3-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1,1-diethylurea
CID 108742260

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide (CID 71009708) is (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide is NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21.
What is the InChIKey of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is HPNZSIDPFDWGIW-GCTQLOCRSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c25-13-5-6-21-16(9-13)17(7-8-35-21)28-22(32)20-10-14(26)11-31(20)24(34)29-18-12-30(23(27)33)19-4-2-1-3-15(18)19/h1-6,9,12,14,17,20H,7-8,10-11,26H2,(H2,27,33)(H,28,32)(H,29,34)/t14-,17?,20-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide?
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 496.96 g/mol, XLogP of 2.80, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71009708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).