[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate

C43H44N6O7 — CID 132821246

IUPAC[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate
SMILESCN(CCN(C)C1CC1c1ccccc1)C(=O)Oc1ccc(COC(=O)Nc2ccccc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1
InChIInChI=1S/C43H44N6O7/c1-48(39-25-36(39)33-10-4-3-5-11-33)23-24-49(2)43(53)56-35-20-16-31(17-21-35)28-55-42(52)47-38-13-7-6-12-37(38)46-40(50)34-18-14-30(15-19-34)27-45-41(51)54-29-32-9-8-22-44-26-32/h3-22,26,36,39H,23-25,27-29H2,1-2H3,(H,45,51)(H,46,50)(H,47,52)
InChIKeyIVHHRTJTFQLSRP-UHFFFAOYSA-N
MW756.86 g/mol
LogP7.43
Rot. Bonds15

About [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate

[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate (PubChem CID 132821246) has the molecular formula C43H44N6O7 and a molecular weight of 756.86 g/mol. Its IUPAC name is [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate
PubChem CID132821246
Molecular FormulaC43H44N6O7
Molecular Weight756.86 g/mol
Exact Mass756.33
IUPAC Name[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate
SMILESCN(CCN(C)C1CC1c1ccccc1)C(=O)Oc1ccc(COC(=O)Nc2ccccc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1
InChIInChI=1S/C43H44N6O7/c1-48(39-25-36(39)33-10-4-3-5-11-33)23-24-49(2)43(53)56-35-20-16-31(17-21-35)28-55-42(52)47-38-13-7-6-12-37(38)46-40(50)34-18-14-30(15-19-34)27-45-41(51)54-29-32-9-8-22-44-26-32/h3-22,26,36,39H,23-25,27-29H2,1-2H3,(H,45,51)(H,46,50)(H,47,52)
InChIKeyIVHHRTJTFQLSRP-UHFFFAOYSA-N
XLogP7.43
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate?
The IUPAC name of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate (CID 132821246) is [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate.
What is the SMILES notation for [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate?
The canonical SMILES for [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate is CN(CCN(C)C1CC1c1ccccc1)C(=O)Oc1ccc(COC(=O)Nc2ccccc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)cc1.
What is the InChIKey of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate?
The InChIKey is IVHHRTJTFQLSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N6O7/c1-48(39-25-36(39)33-10-4-3-5-11-33)23-24-49(2)43(53)56-35-20-16-31(17-21-35)28-55-42(52)47-38-13-7-6-12-37(38)46-40(50)34-18-14-30(15-19-34)27-45-41(51)54-29-32-9-8-22-44-26-32/h3-22,26,36,39H,23-25,27-29H2,1-2H3,(H,45,51)(H,46,50)(H,47,52).
What are the key properties of [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate?
[4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate has a molecular weight of 756.86 g/mol, XLogP of 7.43, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]carbamoyloxymethyl]phenyl] N-methyl-N-[2-[methyl-(2-phenylcyclopropyl)amino]ethyl]carbamate is sourced from PubChem (CID 132821246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).