(4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate

C40H44Cl2N10O8 — CID 10102120

IUPAC(4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H44Cl2N10O8/c1-48-23-29(19-33(48)37(54)43-15-4-16-44-40(57)60-25-26-5-9-32(10-6-26)52(58)59)46-39(56)35-21-30(24-50(35)3)47-38(55)34-20-28(22-49(34)2)45-36(53)27-7-11-31(12-8-27)51(17-13-41)18-14-42/h5-12,19-24H,4,13-18,25H2,1-3H3,(H,43,54)(H,44,57)(H,45,53)(H,46,56)(H,47,55)
InChIKeyIDUJDDYNVNUJID-UHFFFAOYSA-N
MW863.76 g/mol
LogP5.70
Rot. Bonds19

About (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate

(4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate (PubChem CID 10102120) has the molecular formula C40H44Cl2N10O8 and a molecular weight of 863.76 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate
PubChem CID10102120
Molecular FormulaC40H44Cl2N10O8
Molecular Weight863.76 g/mol
Exact Mass862.27
IUPAC Name(4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H44Cl2N10O8/c1-48-23-29(19-33(48)37(54)43-15-4-16-44-40(57)60-25-26-5-9-32(10-6-26)52(58)59)46-39(56)35-21-30(24-50(35)3)47-38(55)34-20-28(22-49(34)2)45-36(53)27-7-11-31(12-8-27)51(17-13-41)18-14-42/h5-12,19-24H,4,13-18,25H2,1-3H3,(H,43,54)(H,44,57)(H,45,53)(H,46,56)(H,47,55)
InChIKeyIDUJDDYNVNUJID-UHFFFAOYSA-N
XLogP5.70
TPSA215.90 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.76
LogP ≤ 55.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate (CID 10102120) is (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate?
The InChIKey is IDUJDDYNVNUJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl2N10O8/c1-48-23-29(19-33(48)37(54)43-15-4-16-44-40(57)60-25-26-5-9-32(10-6-26)52(58)59)46-39(56)35-21-30(24-50(35)3)47-38(55)34-20-28(22-49(34)2)45-36(53)27-7-11-31(12-8-27)51(17-13-41)18-14-42/h5-12,19-24H,4,13-18,25H2,1-3H3,(H,43,54)(H,44,57)(H,45,53)(H,46,56)(H,47,55).
What are the key properties of (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate?
(4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate has a molecular weight of 863.76 g/mol, XLogP of 5.70, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[3-[[4-[[4-[[4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 10102120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).