N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C32H39ClN10O4 — CID 22115047

IUPACN-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)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)cc4)cn3C)cn2C)cn1C
InChIInChI=1S/C32H39ClN10O4/c1-5-20-6-8-21(9-7-20)32(47)43(37-13-11-33)24-16-27(42(4)19-24)31(46)39-23-15-26(41(3)18-23)30(45)38-22-14-25(40(2)17-22)29(44)36-12-10-28(34)35/h6-9,14-19,37H,5,10-13H2,1-4H3,(H3,34,35)(H,36,44)(H,38,45)(H,39,46)
InChIKeyYIMVJEFETDYJMT-UHFFFAOYSA-N
MW663.18 g/mol
LogP3.22
Rot. Bonds14

About N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)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-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 22115047) has the molecular formula C32H39ClN10O4 and a molecular weight of 663.18 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)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-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID22115047
Molecular FormulaC32H39ClN10O4
Molecular Weight663.18 g/mol
Exact Mass662.28
IUPAC NameN-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)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)cc4)cn3C)cn2C)cn1C
InChIInChI=1S/C32H39ClN10O4/c1-5-20-6-8-21(9-7-20)32(47)43(37-13-11-33)24-16-27(42(4)19-24)31(46)39-23-15-26(41(3)18-23)30(45)38-22-14-25(40(2)17-22)29(44)36-12-10-28(34)35/h6-9,14-19,37H,5,10-13H2,1-4H3,(H3,34,35)(H,36,44)(H,38,45)(H,39,46)
InChIKeyYIMVJEFETDYJMT-UHFFFAOYSA-N
XLogP3.22
TPSA184.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.18
LogP ≤ 53.22
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

Tallimustine
CID 65924
Tallimustine hydrochloride
CID 6918104
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-methylindole-2-carboxamide;hydrochloride
CID 45261050
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]-1H-indole-2-carboxamide;hydrochloride
CID 45263835
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 9810778
4Wvn3B6sys
CID 9961824
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-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 45263797
X63VS6M6TK
CID 9831434
1-N,4-N-bis[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]benzene-1,4-dicarboxamide
CID 9961617
1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide
CID 10439997
1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]benzene-1,4-dicarboxamide
CID 10985206
1-N,4-N-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]benzene-1,4-dicarboxamide
CID 11093395

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)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-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 22115047) is N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)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-ethylbenzoyl)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-ethylbenzoyl)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)cc4)cn3C)cn2C)cn1C.
What is the InChIKey of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is YIMVJEFETDYJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN10O4/c1-5-20-6-8-21(9-7-20)32(47)43(37-13-11-33)24-16-27(42(4)19-24)31(46)39-23-15-26(41(3)18-23)30(45)38-22-14-25(40(2)17-22)29(44)36-12-10-28(34)35/h6-9,14-19,37H,5,10-13H2,1-4H3,(H3,34,35)(H,36,44)(H,38,45)(H,39,46).
What are the key properties of N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)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-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 663.18 g/mol, XLogP of 3.22, 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-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 22115047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).