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

C33H38ClF3N10O4 — CID 22115078

IUPACN-(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
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(NCCCl)C(=O)c4ccc(CC)c(C(F)(F)F)c4)cn3C)cn2C)cn1C
InChIInChI=1S/C33H38ClF3N10O4/c1-5-19-6-7-20(12-24(19)33(35,36)37)32(51)47(41-11-9-34)23-15-27(46(4)18-23)31(50)43-22-14-26(45(3)17-22)30(49)42-21-13-25(44(2)16-21)29(48)40-10-8-28(38)39/h6-7,12-18,41H,5,8-11H2,1-4H3,(H3,38,39)(H,40,48)(H,42,49)(H,43,50)
InChIKeyUQAMBGGENNZNJM-UHFFFAOYSA-N
MW731.18 g/mol
LogP4.23
Rot. Bonds14

About 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

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 (PubChem CID 22115078) has the molecular formula C33H38ClF3N10O4 and a molecular weight of 731.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID22115078
Molecular FormulaC33H38ClF3N10O4
Molecular Weight731.18 g/mol
Exact Mass730.27
IUPAC NameN-(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
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(NCCCl)C(=O)c4ccc(CC)c(C(F)(F)F)c4)cn3C)cn2C)cn1C
InChIInChI=1S/C33H38ClF3N10O4/c1-5-19-6-7-20(12-24(19)33(35,36)37)32(51)47(41-11-9-34)23-15-27(46(4)18-23)31(50)43-22-14-26(45(3)17-22)30(49)42-21-13-25(44(2)16-21)29(48)40-10-8-28(38)39/h6-7,12-18,41H,5,8-11H2,1-4H3,(H3,38,39)(H,40,48)(H,42,49)(H,43,50)
InChIKeyUQAMBGGENNZNJM-UHFFFAOYSA-N
XLogP4.23
TPSA184.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.18
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
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-(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
N-(3-amino-3-iminopropyl)-4-[[4-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
CID 14563221
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
[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
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-carboxamide
CID 54540854
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylindole-2-carboxamide;hydrochloride
CID 45261028
N-(3-amino-3-iminopropyl)-4-[[5-[bis(2-chloroethyl)amino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 159253710
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-(methanethioylamino)-1-methylpyrrole-2-carboxamide
CID 3037891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N(NCCCl)C(=O)c4ccc(CC)c(C(F)(F)F)c4)cn3C)cn2C)cn1C.
What is the InChIKey of 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?
The InChIKey is UQAMBGGENNZNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF3N10O4/c1-5-19-6-7-20(12-24(19)33(35,36)37)32(51)47(41-11-9-34)23-15-27(46(4)18-23)31(50)43-22-14-26(45(3)17-22)30(49)42-21-13-25(44(2)16-21)29(48)40-10-8-28(38)39/h6-7,12-18,41H,5,8-11H2,1-4H3,(H3,38,39)(H,40,48)(H,42,49)(H,43,50).
What are the key properties of 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?
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 has a molecular weight of 731.18 g/mol, XLogP of 4.23, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22115078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).