(2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C26H33Cl4N7O2 — CID 23730507

IUPAC(2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C26H33Cl4N7O2/c27-17-5-3-15(20(29)10-17)7-9-34-25(39)23-12-19(36-24(38)22(31)2-1-8-35-26(32)33)14-37(23)13-16-4-6-18(28)11-21(16)30/h3-6,10-11,19,22-23H,1-2,7-9,12-14,31H2,(H,34,39)(H,36,38)(H4,32,33,35)/t19-,22-,23-/m0/s1
InChIKeyYBNTYYLISGNKJM-VJBMBRPKSA-N
MW617.41 g/mol
LogP3.10
Rot. Bonds12

About (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 23730507) has the molecular formula C26H33Cl4N7O2 and a molecular weight of 617.41 g/mol. Its IUPAC name is (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID23730507
Molecular FormulaC26H33Cl4N7O2
Molecular Weight617.41 g/mol
Exact Mass615.14
IUPAC Name(2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(N)=NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C26H33Cl4N7O2/c27-17-5-3-15(20(29)10-17)7-9-34-25(39)23-12-19(36-24(38)22(31)2-1-8-35-26(32)33)14-37(23)13-16-4-6-18(28)11-21(16)30/h3-6,10-11,19,22-23H,1-2,7-9,12-14,31H2,(H,34,39)(H,36,38)(H4,32,33,35)/t19-,22-,23-/m0/s1
InChIKeyYBNTYYLISGNKJM-VJBMBRPKSA-N
XLogP3.10
TPSA151.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.41
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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Gsk1370319A
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N-[bis(4-chlorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 54766612
D-Phenylalanyl-N-(2,5-Dichlorobenzyl)-L-Prolinamide
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CID 10439054
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)pentanamide
CID 11515426
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914
(2S)-N-[(2,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865007
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CID 3219629
N-[2-(4-chlorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 3612505
N-[2-(4-chlorophenyl)ethyl]-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 4573991
(S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-amino)-acetyl]-pyrrolidine-2-carboxylic acid 2-chloro-benzylamide
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 23730507) is (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is YBNTYYLISGNKJM-VJBMBRPKSA-N. The full InChI is InChI=1S/C26H33Cl4N7O2/c27-17-5-3-15(20(29)10-17)7-9-34-25(39)23-12-19(36-24(38)22(31)2-1-8-35-26(32)33)14-37(23)13-16-4-6-18(28)11-21(16)30/h3-6,10-11,19,22-23H,1-2,7-9,12-14,31H2,(H,34,39)(H,36,38)(H4,32,33,35)/t19-,22-,23-/m0/s1.
What are the key properties of (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 617.41 g/mol, XLogP of 3.10, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23730507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).