[(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate

C28H34IN5O6 — CID 163445171

IUPAC[(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1ccc(I)cc1)C(=O)OC[C@H](NC(=O)N(C)C)C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C28H34IN5O6/c1-18(31-24(35)20-11-13-21(29)14-12-20)27(38)40-17-22(32-28(39)33(2)3)26(37)34-15-7-10-23(34)25(36)30-16-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22-23H,7,10,15-17H2,1-3H3,(H,30,36)(H,31,35)(H,32,39)/t18-,22+,23-/m1/s1
InChIKeyBBXBONTWINXNFE-YFXJRYMSSA-N
MW663.51 g/mol
LogP1.90
Rot. Bonds10

About [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate

[(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate (PubChem CID 163445171) has the molecular formula C28H34IN5O6 and a molecular weight of 663.51 g/mol. Its IUPAC name is [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate
PubChem CID163445171
Molecular FormulaC28H34IN5O6
Molecular Weight663.51 g/mol
Exact Mass663.16
IUPAC Name[(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate
SMILESC[C@@H](NC(=O)c1ccc(I)cc1)C(=O)OC[C@H](NC(=O)N(C)C)C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C28H34IN5O6/c1-18(31-24(35)20-11-13-21(29)14-12-20)27(38)40-17-22(32-28(39)33(2)3)26(37)34-15-7-10-23(34)25(36)30-16-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22-23H,7,10,15-17H2,1-3H3,(H,30,36)(H,31,35)(H,32,39)/t18-,22+,23-/m1/s1
InChIKeyBBXBONTWINXNFE-YFXJRYMSSA-N
XLogP1.90
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.51
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
(2S)-1-[(2S)-2-benzamidopropanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54309979
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(propylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609618
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
(2S)-1-[(2S)-2-benzamidopropanoyl]pyrrolidine-2-carboxamide
CID 169260137

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate?
The IUPAC name of [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate (CID 163445171) is [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate.
What is the SMILES notation for [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate?
The canonical SMILES for [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate is C[C@@H](NC(=O)c1ccc(I)cc1)C(=O)OC[C@H](NC(=O)N(C)C)C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate?
The InChIKey is BBXBONTWINXNFE-YFXJRYMSSA-N. The full InChI is InChI=1S/C28H34IN5O6/c1-18(31-24(35)20-11-13-21(29)14-12-20)27(38)40-17-22(32-28(39)33(2)3)26(37)34-15-7-10-23(34)25(36)30-16-19-8-5-4-6-9-19/h4-6,8-9,11-14,18,22-23H,7,10,15-17H2,1-3H3,(H,30,36)(H,31,35)(H,32,39)/t18-,22+,23-/m1/s1.
What are the key properties of [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate?
[(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate has a molecular weight of 663.51 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-(dimethylcarbamoylamino)-3-oxopropyl] (2R)-2-[(4-iodobenzoyl)amino]propanoate is sourced from PubChem (CID 163445171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).