N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide

C27H32Cl2N14O4 — CID 70112509

IUPACN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)n[nH]3)nn2C)nn1C
InChIInChI=1S/C27H32Cl2N14O4/c1-41-17(24(45)32-10-7-19(30)31)13-20(39-41)33-25(46)18-14-21(40-42(18)2)34-26(47)22-35-27(38-37-22)36-23(44)15-3-5-16(6-4-15)43(11-8-28)12-9-29/h3-6,13-14H,7-12H2,1-2H3,(H3,30,31)(H,32,45)(H,33,39,46)(H,34,40,47)(H2,35,36,37,38,44)
InChIKeySITUBHFZTOQPJC-UHFFFAOYSA-N
MW687.55 g/mol
LogP1.37
Rot. Bonds15

About N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide

N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 70112509) has the molecular formula C27H32Cl2N14O4 and a molecular weight of 687.55 g/mol. Its IUPAC name is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID70112509
Molecular FormulaC27H32Cl2N14O4
Molecular Weight687.55 g/mol
Exact Mass686.21
IUPAC NameN-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)n[nH]3)nn2C)nn1C
InChIInChI=1S/C27H32Cl2N14O4/c1-41-17(24(45)32-10-7-19(30)31)13-20(39-41)33-25(46)18-14-21(40-42(18)2)34-26(47)22-35-27(38-37-22)36-23(44)15-3-5-16(6-4-15)43(11-8-28)12-9-29/h3-6,13-14H,7-12H2,1-2H3,(H3,30,31)(H,32,45)(H,33,39,46)(H,34,40,47)(H2,35,36,37,38,44)
InChIKeySITUBHFZTOQPJC-UHFFFAOYSA-N
XLogP1.37
TPSA246.72 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.55
LogP ≤ 51.37
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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Related Compounds

N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrazole-5-carboxamide
CID 70112846
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-[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)-3-[[3-[[4-[[3-[benzoyl-[bis(2-chloroethyl)amino]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide
CID 18916524
N-(3-amino-3-iminopropyl)-3-[[3-[(4-amino-1-methylimidazole-2-carbonyl)amino]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrazole-5-carboxamide
CID 70114726
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-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[5-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-3-oxo-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 70013838
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
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-[(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-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxamide
CID 10723970

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide (CID 70112509) is N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide is [H]/N=C(\N)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)n[nH]3)nn2C)nn1C.
What is the InChIKey of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is SITUBHFZTOQPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N14O4/c1-41-17(24(45)32-10-7-19(30)31)13-20(39-41)33-25(46)18-14-21(40-42(18)2)34-26(47)22-35-27(38-37-22)36-23(44)15-3-5-16(6-4-15)43(11-8-28)12-9-29/h3-6,13-14H,7-12H2,1-2H3,(H3,30,31)(H,32,45)(H,33,39,46)(H,34,40,47)(H2,35,36,37,38,44).
What are the key properties of N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide?
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 687.55 g/mol, XLogP of 1.37, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]-3-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 70112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).