tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

C42H50N8O7 — CID 86726970

IUPACtert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C42H50N8O7/c1-26-23-50(24-34(36(26)48-39(52)55-6)47-41(54)57-42(2,3)4)35-14-17-43-22-33(35)45-38(51)37-32(46-40(53)56-25-27-10-8-7-9-11-27)21-30-13-12-29(20-31(30)44-37)28-15-18-49(5)19-16-28/h7-15,17,20-22,26,34,36H,16,18-19,23-25H2,1-6H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t26-,34+,36-/m0/s1
InChIKeyODPFNUMIDIUXAZ-NTIVZWRTSA-N
MW778.91 g/mol
LogP6.42
Rot. Bonds9

About tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86726970) has the molecular formula C42H50N8O7 and a molecular weight of 778.91 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86726970
Molecular FormulaC42H50N8O7
Molecular Weight778.91 g/mol
Exact Mass778.38
IUPAC Nametert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCOC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C42H50N8O7/c1-26-23-50(24-34(36(26)48-39(52)55-6)47-41(54)57-42(2,3)4)35-14-17-43-22-33(35)45-38(51)37-32(46-40(53)56-25-27-10-8-7-9-11-27)21-30-13-12-29(20-31(30)44-37)28-15-18-49(5)19-16-28/h7-15,17,20-22,26,34,36H,16,18-19,23-25H2,1-6H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t26-,34+,36-/m0/s1
InChIKeyODPFNUMIDIUXAZ-NTIVZWRTSA-N
XLogP6.42
TPSA176.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279559
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 144668435
benzyl N-[2-[[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
CID 86726893
tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 86726905
benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
CID 86726907
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
CID 144668452
[7-(3,6-dihydro-2H-pyran-4-yl)-2-[[4-[(3S,4S,5R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279855
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate
CID 86726938
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate
CID 86726943
[2-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90280952
methyl N-[3-amino-1-[3-[(3-amino-7-ethylquinoline-2-carbonyl)amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 130421885
benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate
CID 123329599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 86726970) is tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is COC(=O)N[C@H]1[C@@H](C)CN(c2ccncc2NC(=O)c2nc3cc(C4=CCN(C)CC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is ODPFNUMIDIUXAZ-NTIVZWRTSA-N. The full InChI is InChI=1S/C42H50N8O7/c1-26-23-50(24-34(36(26)48-39(52)55-6)47-41(54)57-42(2,3)4)35-14-17-43-22-33(35)45-38(51)37-32(46-40(53)56-25-27-10-8-7-9-11-27)21-30-13-12-29(20-31(30)44-37)28-15-18-49(5)19-16-28/h7-15,17,20-22,26,34,36H,16,18-19,23-25H2,1-6H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)/t26-,34+,36-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 778.91 g/mol, XLogP of 6.42, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86726970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).