N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C33H41ClN10O6 — CID 22115104

IUPACN-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(C(=O)N(NCCCl)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(N)=N/O)n(C)c4)n(C)c3)n(C)c2)cc1OC
InChIInChI=1S/C33H41ClN10O6/c1-6-20-7-8-21(13-28(20)50-5)33(48)44(37-12-10-34)24-16-27(43(4)19-24)32(47)39-23-15-26(42(3)18-23)31(46)38-22-14-25(41(2)17-22)30(45)36-11-9-29(35)40-49/h7-8,13-19,37,49H,6,9-12H2,1-5H3,(H2,35,40)(H,36,45)(H,38,46)(H,39,47)
InChIKeyZFCKOLGYUFMLMG-UHFFFAOYSA-N
MW709.21 g/mol
LogP3.03
Rot. Bonds15

About N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 22115104) has the molecular formula C33H41ClN10O6 and a molecular weight of 709.21 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID22115104
Molecular FormulaC33H41ClN10O6
Molecular Weight709.21 g/mol
Exact Mass708.29
IUPAC NameN-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCCc1ccc(C(=O)N(NCCCl)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(N)=N/O)n(C)c4)n(C)c3)n(C)c2)cc1OC
InChIInChI=1S/C33H41ClN10O6/c1-6-20-7-8-21(13-28(20)50-5)33(48)44(37-12-10-34)24-16-27(43(4)19-24)32(47)39-23-15-26(42(3)18-23)31(46)38-22-14-25(41(2)17-22)30(45)36-11-9-29(35)40-49/h7-8,13-19,37,49H,6,9-12H2,1-5H3,(H2,35,40)(H,36,45)(H,38,46)(H,39,47)
InChIKeyZFCKOLGYUFMLMG-UHFFFAOYSA-N
XLogP3.03
TPSA202.27 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.21
LogP ≤ 53.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-[4-ethyl-3-(trifluoromethyl)benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 22115078
N-[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 54458673
4-[[4-[[4-[(2-chloroethylamino)-(4-propylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 22115041
N-[5-[[5-[[5-[(3-amino-3-hydroxyiminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxamide
CID 87952686
N-[5-[[5-[[(3Z)-3-amino-3-hydroxyiminopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-(2-chloroethylsulfonyl)benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 10212196
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 11764667
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-(2-chloroethylamino)benzoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45264401
[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-(2-chloroethylamino)-(4-ethyl-3-methylbenzoyl)-methoxyazanium;hydrochloride
CID 22115035
4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45261265
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 70112311
N-[5-[[5-[(3-amino-3-ethyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
CID 170326154
N-(3-amino-3-iminopropyl)-3-[[4-[[3-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carboxamide;hydrochloride
CID 70112079

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 22115104) is N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is CCc1ccc(C(=O)N(NCCCl)c2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC/C(N)=N/O)n(C)c4)n(C)c3)n(C)c2)cc1OC.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZFCKOLGYUFMLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN10O6/c1-6-20-7-8-21(13-28(20)50-5)33(48)44(37-12-10-34)24-16-27(43(4)19-24)32(47)39-23-15-26(42(3)18-23)31(46)38-22-14-25(41(2)17-22)30(45)36-11-9-29(35)40-49/h7-8,13-19,37,49H,6,9-12H2,1-5H3,(H2,35,40)(H,36,45)(H,38,46)(H,39,47).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 709.21 g/mol, XLogP of 3.03, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-[[4-[[4-[(2-chloroethylamino)-(4-ethyl-3-methoxybenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 22115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).