[(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid

C35H38N8O8 — CID 90279765

IUPAC[(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)O)[C@H]1NC(=O)O
InChIInChI=1S/C35H38N8O8/c1-21-18-43(19-28(39-33(45)46)30(21)41-34(47)48)29-9-10-36-17-27(29)38-32(44)31-26(40-35(49)51-20-22-5-3-2-4-6-22)15-23-7-8-24(16-25(23)37-31)42-11-13-50-14-12-42/h2-10,15-17,21,28,30,39,41H,11-14,18-20H2,1H3,(H,38,44)(H,40,49)(H,45,46)(H,47,48)/t21-,28+,30-/m0/s1
InChIKeyHDGKHVQEKPDWDD-WPEDWUATSA-N
MW698.74 g/mol
LogP4.20
Rot. Bonds9

About [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid

[(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid (PubChem CID 90279765) has the molecular formula C35H38N8O8 and a molecular weight of 698.74 g/mol. Its IUPAC name is [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid
PubChem CID90279765
Molecular FormulaC35H38N8O8
Molecular Weight698.74 g/mol
Exact Mass698.28
IUPAC Name[(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)O)[C@H]1NC(=O)O
InChIInChI=1S/C35H38N8O8/c1-21-18-43(19-28(39-33(45)46)30(21)41-34(47)48)29-9-10-36-17-27(29)38-32(44)31-26(40-35(49)51-20-22-5-3-2-4-6-22)15-23-7-8-24(16-25(23)37-31)42-11-13-50-14-12-42/h2-10,15-17,21,28,30,39,41H,11-14,18-20H2,1H3,(H,38,44)(H,40,49)(H,45,46)(H,47,48)/t21-,28+,30-/m0/s1
InChIKeyHDGKHVQEKPDWDD-WPEDWUATSA-N
XLogP4.20
TPSA207.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.74
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid (CID 90279765) is [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid is C[C@H]1CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C[C@@H](NC(=O)O)[C@H]1NC(=O)O.
What is the InChIKey of [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid?
The InChIKey is HDGKHVQEKPDWDD-WPEDWUATSA-N. The full InChI is InChI=1S/C35H38N8O8/c1-21-18-43(19-28(39-33(45)46)30(21)41-34(47)48)29-9-10-36-17-27(29)38-32(44)31-26(40-35(49)51-20-22-5-3-2-4-6-22)15-23-7-8-24(16-25(23)37-31)42-11-13-50-14-12-42/h2-10,15-17,21,28,30,39,41H,11-14,18-20H2,1H3,(H,38,44)(H,40,49)(H,45,46)(H,47,48)/t21-,28+,30-/m0/s1.
What are the key properties of [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid?
[(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid has a molecular weight of 698.74 g/mol, XLogP of 4.20, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3-(carboxyamino)-5-methyl-1-[3-[[7-morpholin-4-yl-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 90279765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).