benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

C36H40BrN7O7 — CID 86726961

IUPACbenzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H40BrN7O7/c1-21-18-44(19-28(30(21)43-33(46)49-5)42-35(48)51-36(2,3)4)29-13-14-38-17-27(29)40-32(45)31-26(15-23-11-12-24(37)16-25(23)39-31)41-34(47)50-20-22-9-7-6-8-10-22/h6-17,21,28,30H,18-20H2,1-5H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t21-,28+,30-/m0/s1
InChIKeyWPICDEXTYINXMC-WPEDWUATSA-N
MW762.66 g/mol
LogP6.47
Rot. Bonds8

About benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (PubChem CID 86726961) has the molecular formula C36H40BrN7O7 and a molecular weight of 762.66 g/mol. Its IUPAC name is benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
PubChem CID86726961
Molecular FormulaC36H40BrN7O7
Molecular Weight762.66 g/mol
Exact Mass761.22
IUPAC Namebenzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H40BrN7O7/c1-21-18-44(19-28(30(21)43-33(46)49-5)42-35(48)51-36(2,3)4)29-13-14-38-17-27(29)40-32(45)31-26(15-23-11-12-24(37)16-25(23)39-31)41-34(47)50-20-22-9-7-6-8-10-22/h6-17,21,28,30H,18-20H2,1-5H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t21-,28+,30-/m0/s1
InChIKeyWPICDEXTYINXMC-WPEDWUATSA-N
XLogP6.47
TPSA173.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.66
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (CID 86726961) is benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The InChIKey is WPICDEXTYINXMC-WPEDWUATSA-N. The full InChI is InChI=1S/C36H40BrN7O7/c1-21-18-44(19-28(30(21)43-33(46)49-5)42-35(48)51-36(2,3)4)29-13-14-38-17-27(29)40-32(45)31-26(15-23-11-12-24(37)16-25(23)39-31)41-34(47)50-20-22-9-7-6-8-10-22/h6-17,21,28,30H,18-20H2,1-5H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t21-,28+,30-/m0/s1.
What are the key properties of benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate has a molecular weight of 762.66 g/mol, XLogP of 6.47, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-bromo-2-[[4-[(3S,4S,5R)-4-(methoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is sourced from PubChem (CID 86726961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).