N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide

C41H45Cl2N7O4 — CID 143900776

IUPACN-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC1C(=O)N2C(COc3ccc4ccccc4c3)CCC2N1C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1CCC(c2ccccc2)N1
InChIInChI=1S/C41H45Cl2N7O4/c42-29-14-12-28(32(43)23-29)22-35(48-38(51)34-18-17-33(47-34)26-8-2-1-3-9-26)39(52)50-36(11-6-20-46-41(44)45)40(53)49-30(15-19-37(49)50)24-54-31-16-13-25-7-4-5-10-27(25)21-31/h1-5,7-10,12-14,16,21,23,30,33-37,47H,6,11,15,17-20,22,24H2,(H,48,51)(H4,44,45,46)/t30?,33?,34?,35-,36?,37?/m1/s1
InChIKeyREGSPHMDFMXMTQ-MQUJDHRKSA-N
MW770.76 g/mol
LogP5.33
Rot. Bonds13

About N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide

N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide (PubChem CID 143900776) has the molecular formula C41H45Cl2N7O4 and a molecular weight of 770.76 g/mol. Its IUPAC name is N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide
PubChem CID143900776
Molecular FormulaC41H45Cl2N7O4
Molecular Weight770.76 g/mol
Exact Mass769.29
IUPAC NameN-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide
SMILESNC(N)=NCCCC1C(=O)N2C(COc3ccc4ccccc4c3)CCC2N1C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1CCC(c2ccccc2)N1
InChIInChI=1S/C41H45Cl2N7O4/c42-29-14-12-28(32(43)23-29)22-35(48-38(51)34-18-17-33(47-34)26-8-2-1-3-9-26)39(52)50-36(11-6-20-46-41(44)45)40(53)49-30(15-19-37(49)50)24-54-31-16-13-25-7-4-5-10-27(25)21-31/h1-5,7-10,12-14,16,21,23,30,33-37,47H,6,11,15,17-20,22,24H2,(H,48,51)(H4,44,45,46)/t30?,33?,34?,35-,36?,37?/m1/s1
InChIKeyREGSPHMDFMXMTQ-MQUJDHRKSA-N
XLogP5.33
TPSA155.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.76
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[3-[(2S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-yloxyethyl)-3-oxopiperazin-2-yl]propyl]guanidine
CID 11365290
(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one
CID 142213051
2-[3-[1-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 143900773
N-[[(3R,5R)-1-[2,2-bis(4-chlorophenyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054119
N-[[1-[(3-chloro-5-methylphenyl)methyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 77439350
5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 595726
N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide
CID 68788676
N'-[2-(2,4-dichlorophenoxy)acetyl]-2-naphthalen-2-yloxyacetohydrazide
CID 4513496
N-[(2R)-1-(2,4-dichlorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide
CID 142918333
N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide
CID 143900777
2-[3-[1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 142966122
N-[[(3R,5R)-1-(2-acetamido-2-phenylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054127

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide (CID 143900776) is N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide is NC(N)=NCCCC1C(=O)N2C(COc3ccc4ccccc4c3)CCC2N1C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1CCC(c2ccccc2)N1.
What is the InChIKey of N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is REGSPHMDFMXMTQ-MQUJDHRKSA-N. The full InChI is InChI=1S/C41H45Cl2N7O4/c42-29-14-12-28(32(43)23-29)22-35(48-38(51)34-18-17-33(47-34)26-8-2-1-3-9-26)39(52)50-36(11-6-20-46-41(44)45)40(53)49-30(15-19-37(49)50)24-54-31-16-13-25-7-4-5-10-27(25)21-31/h1-5,7-10,12-14,16,21,23,30,33-37,47H,6,11,15,17-20,22,24H2,(H,48,51)(H4,44,45,46)/t30?,33?,34?,35-,36?,37?/m1/s1.
What are the key properties of N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide?
N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 770.76 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-[3-(diaminomethylideneamino)propyl]-5-(naphthalen-2-yloxymethyl)-3-oxo-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143900776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).