1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

C24H31ClN4O3 — CID 89078591

IUPAC1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(NCl)C(=O)NC(C(=O)N1CCCC1C(=O)NCc1cccc2ccccc12)C(C)C
InChIInChI=1S/C24H31ClN4O3/c1-15(2)21(27-22(30)16(3)28-25)24(32)29-13-7-12-20(29)23(31)26-14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,15-16,20-21,28H,7,12-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyNEIHHTAYQVVZRB-UHFFFAOYSA-N
MW458.99 g/mol
LogP2.72
Rot. Bonds8

About 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 89078591) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID89078591
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(NCl)C(=O)NC(C(=O)N1CCCC1C(=O)NCc1cccc2ccccc12)C(C)C
InChIInChI=1S/C24H31ClN4O3/c1-15(2)21(27-22(30)16(3)28-25)24(32)29-13-7-12-20(29)23(31)26-14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,15-16,20-21,28H,7,12-14H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyNEIHHTAYQVVZRB-UHFFFAOYSA-N
XLogP2.72
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(propylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609618
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 158035818
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide
CID 132819900
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19947781
(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
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
(2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154984666
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 11549731

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide (CID 89078591) is 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide is CC(NCl)C(=O)NC(C(=O)N1CCCC1C(=O)NCc1cccc2ccccc12)C(C)C.
What is the InChIKey of 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is NEIHHTAYQVVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-15(2)21(27-22(30)16(3)28-25)24(32)29-13-7-12-20(29)23(31)26-14-18-10-6-9-17-8-4-5-11-19(17)18/h4-6,8-11,15-16,20-21,28H,7,12-14H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide?
1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 458.99 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89078591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).