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

C37H44Cl3N13O5 — CID 45263797

IUPACN-[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
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(N(CCCl)CCCl)cc5)nn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C37H43Cl2N13O5.ClH/c1-48-19-23(15-27(48)34(54)42-12-9-31(40)41)43-35(55)28-16-24(20-49(28)2)44-36(56)29-17-25(21-50(29)3)45-37(57)30-18-32(47-51(30)4)46-33(53)22-5-7-26(8-6-22)52(13-10-38)14-11-39;/h5-8,15-21H,9-14H2,1-4H3,(H3,40,41)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,46,47,53);1H
InChIKeyYBHCXRVNDBMJNM-UHFFFAOYSA-N
MW857.20 g/mol
LogP4.21
Rot. Bonds17

About 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

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 (PubChem CID 45263797) has the molecular formula C37H44Cl3N13O5 and a molecular weight of 857.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID45263797
Molecular FormulaC37H44Cl3N13O5
Molecular Weight857.20 g/mol
Exact Mass855.27
IUPAC NameN-[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
SMILESCl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(N(CCCl)CCCl)cc5)nn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C37H43Cl2N13O5.ClH/c1-48-19-23(15-27(48)34(54)42-12-9-31(40)41)43-35(55)28-16-24(20-49(28)2)44-36(56)29-17-25(21-50(29)3)45-37(57)30-18-32(47-51(30)4)46-33(53)22-5-7-26(8-6-22)52(13-10-38)14-11-39;/h5-8,15-21H,9-14H2,1-4H3,(H3,40,41)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,46,47,53);1H
InChIKeyYBHCXRVNDBMJNM-UHFFFAOYSA-N
XLogP4.21
TPSA231.22 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.20
LogP ≤ 54.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5ccc(N(CCCl)CCCl)cc5)nn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 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?
The InChIKey is YBHCXRVNDBMJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl2N13O5.ClH/c1-48-19-23(15-27(48)34(54)42-12-9-31(40)41)43-35(55)28-16-24(20-49(28)2)44-36(56)29-17-25(21-50(29)3)45-37(57)30-18-32(47-51(30)4)46-33(53)22-5-7-26(8-6-22)52(13-10-38)14-11-39;/h5-8,15-21H,9-14H2,1-4H3,(H3,40,41)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,46,47,53);1H.
What are the key properties of 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?
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 has a molecular weight of 857.20 g/mol, XLogP of 4.21, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45263797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).