N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

C34H42Cl2N10O4 — CID 10055699

IUPACN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/c4ccc(N(CC)CCCl)cc4)cn3C)cn2C)cn1C
InChIInChI=1S/C34H41ClN10O4.ClH/c1-5-45(15-13-35)26-9-6-22(7-10-26)8-11-31(46)39-23-16-28(43(3)19-23)33(48)41-25-18-29(44(4)21-25)34(49)40-24-17-27(42(2)20-24)32(47)38-14-12-30(36)37;/h6-11,16-21H,5,12-15H2,1-4H3,(H3,36,37)(H,38,47)(H,39,46)(H,40,49)(H,41,48);1H/b11-8+;
InChIKeyJPJZCCKFXIASRX-YGCVIUNWSA-N
MW725.68 g/mol
LogP4.40
Rot. Bonds15

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 10055699) has the molecular formula C34H42Cl2N10O4 and a molecular weight of 725.68 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
PubChem CID10055699
Molecular FormulaC34H42Cl2N10O4
Molecular Weight725.68 g/mol
Exact Mass724.28
IUPAC NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/c4ccc(N(CC)CCCl)cc4)cn3C)cn2C)cn1C
InChIInChI=1S/C34H41ClN10O4.ClH/c1-5-45(15-13-35)26-9-6-22(7-10-26)8-11-31(46)39-23-16-28(43(3)19-23)33(48)41-25-18-29(44(4)21-25)34(49)40-24-17-27(42(2)20-24)32(47)38-14-12-30(36)37;/h6-11,16-21H,5,12-15H2,1-4H3,(H3,36,37)(H,38,47)(H,39,46)(H,40,49)(H,41,48);1H/b11-8+;
InChIKeyJPJZCCKFXIASRX-YGCVIUNWSA-N
XLogP4.40
TPSA184.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 10055699) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/c4ccc(N(CC)CCCl)cc4)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is JPJZCCKFXIASRX-YGCVIUNWSA-N. The full InChI is InChI=1S/C34H41ClN10O4.ClH/c1-5-45(15-13-35)26-9-6-22(7-10-26)8-11-31(46)39-23-16-28(43(3)19-23)33(48)41-25-18-29(44(4)21-25)34(49)40-24-17-27(42(2)20-24)32(47)38-14-12-30(36)37;/h6-11,16-21H,5,12-15H2,1-4H3,(H3,36,37)(H,38,47)(H,39,46)(H,40,49)(H,41,48);1H/b11-8+;.
What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride?
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 725.68 g/mol, XLogP of 4.40, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[(E)-3-[4-[2-chloroethyl(ethyl)amino]phenyl]prop-2-enoyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 10055699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).