tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

C36H41BrN8O5 — CID 130442212

IUPACtert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1N/C=C\N
InChIInChI=1S/C36H41BrN8O5/c1-22-19-45(20-29(31(22)40-15-13-38)44-35(48)50-36(2,3)4)30-12-14-39-18-28(30)42-33(46)32-27(16-24-10-11-25(37)17-26(24)41-32)43-34(47)49-21-23-8-6-5-7-9-23/h5-18,22,29,31,40H,19-21,38H2,1-4H3,(H,42,46)(H,43,47)(H,44,48)/b15-13-/t22-,29+,31-/m0/s1
InChIKeyLMANEKFMWGPVJH-RNWVEFJCSA-N
MW745.68 g/mol
LogP6.13
Rot. Bonds9

About tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 130442212) has the molecular formula C36H41BrN8O5 and a molecular weight of 745.68 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID130442212
Molecular FormulaC36H41BrN8O5
Molecular Weight745.68 g/mol
Exact Mass744.24
IUPAC Nametert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1N/C=C\N
InChIInChI=1S/C36H41BrN8O5/c1-22-19-45(20-29(31(22)40-15-13-38)44-35(48)50-36(2,3)4)30-12-14-39-18-28(30)42-33(46)32-27(16-24-10-11-25(37)17-26(24)41-32)43-34(47)49-21-23-8-6-5-7-9-23/h5-18,22,29,31,40H,19-21,38H2,1-4H3,(H,42,46)(H,43,47)(H,44,48)/b15-13-/t22-,29+,31-/m0/s1
InChIKeyLMANEKFMWGPVJH-RNWVEFJCSA-N
XLogP6.13
TPSA172.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.68
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate with MolForge

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Related Compounds

Benzyl [(3S)-1-(3-{[(3-{[(benzyloxy)carbonyl]amino}-6-fluoro-7-vinylquinolin-2-yl)carbonyl]amino}pyridin-4-yl)piperidin-3-yl]carbamate
CID 86726866
benzyl {2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-morpholin-4-ylquinolin-3-yl}carbamate
CID 86726901
Benzyl {2-[({4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-morpholin-4-ylquinolin-3-yl}carbamate
CID 86726902
Benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(4-methylpiperazin-1-yl)quinolin-3-yl]carbamate
CID 86726907
Benzyl {7-bromo-2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]quinolin-3-yl}carbamate
CID 86726911
benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(3,6-dihydro-2H-pyran-4-yl)quinolin-3-yl]carbamate
CID 86726912
Benzyl [2-[({4-[(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl}amino)carbonyl]-7-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 86726924
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279655
[7-bromo-2-[[4-[(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279657
[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid
CID 90279700
[7-bromo-2-[[4-[(3R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90280967

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 130442212) is tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(Br)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1N/C=C\N.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is LMANEKFMWGPVJH-RNWVEFJCSA-N. The full InChI is InChI=1S/C36H41BrN8O5/c1-22-19-45(20-29(31(22)40-15-13-38)44-35(48)50-36(2,3)4)30-12-14-39-18-28(30)42-33(46)32-27(16-24-10-11-25(37)17-26(24)41-32)43-34(47)49-21-23-8-6-5-7-9-23/h5-18,22,29,31,40H,19-21,38H2,1-4H3,(H,42,46)(H,43,47)(H,44,48)/b15-13-/t22-,29+,31-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 745.68 g/mol, XLogP of 6.13, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-4-[[(Z)-2-aminoethenyl]amino]-1-[3-[[7-bromo-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 130442212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).