tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate

C35H43N5O6 — CID 58315998

IUPACtert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)ccc2n1
InChIInChI=1S/C35H43N5O6/c1-34(2,3)45-32(43)39-17-7-9-27(39)29(41)20-25-14-11-23-19-22(12-15-26(23)37-25)24-13-16-30(36-21-24)38-31(42)28-10-8-18-40(28)33(44)46-35(4,5)6/h11-16,19,21,27-28H,7-10,17-18,20H2,1-6H3,(H,36,38,42)/t27-,28-/m0/s1
InChIKeyIQNVORRRTOOUEV-NSOVKSMOSA-N
MW629.76 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 58315998) has the molecular formula C35H43N5O6 and a molecular weight of 629.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
PubChem CID58315998
Molecular FormulaC35H43N5O6
Molecular Weight629.76 g/mol
Exact Mass629.32
IUPAC Nametert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)ccc2n1
InChIInChI=1S/C35H43N5O6/c1-34(2,3)45-32(43)39-17-7-9-27(39)29(41)20-25-14-11-23-19-22(12-15-26(23)37-25)24-13-16-30(36-21-24)38-31(42)28-10-8-18-40(28)33(44)46-35(4,5)6/h11-16,19,21,27-28H,7-10,17-18,20H2,1-6H3,(H,36,38,42)/t27-,28-/m0/s1
InChIKeyIQNVORRRTOOUEV-NSOVKSMOSA-N
XLogP6.15
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate (CID 58315998) is tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)nc3)ccc2n1.
What is the InChIKey of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is IQNVORRRTOOUEV-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H43N5O6/c1-34(2,3)45-32(43)39-17-7-9-27(39)29(41)20-25-14-11-23-19-22(12-15-26(23)37-25)24-13-16-30(36-21-24)38-31(42)28-10-8-18-40(28)33(44)46-35(4,5)6/h11-16,19,21,27-28H,7-10,17-18,20H2,1-6H3,(H,36,38,42)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 629.76 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[6-[6-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]quinolin-2-yl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58315998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).