methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C35H40N6O9 — CID 164627021

IUPACmethyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C35H40N6O9/c1-49-34(47)27(14-7-8-17-37-35(48)50-22-23-10-3-2-4-11-23)40-29(42)20-38-33(46)31(44)28-15-9-19-41(28)30(43)21-39-32(45)25-16-18-36-26-13-6-5-12-24(25)26/h2-6,10-13,16,18,27-28H,7-9,14-15,17,19-22H2,1H3,(H,37,48)(H,38,46)(H,39,45)(H,40,42)/t27-,28-/m0/s1
InChIKeyIQICLVVSOBZEBA-NSOVKSMOSA-N
MW688.74 g/mol
LogP1.40
Rot. Bonds16

About methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 164627021) has the molecular formula C35H40N6O9 and a molecular weight of 688.74 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID164627021
Molecular FormulaC35H40N6O9
Molecular Weight688.74 g/mol
Exact Mass688.29
IUPAC Namemethyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C35H40N6O9/c1-49-34(47)27(14-7-8-17-37-35(48)50-22-23-10-3-2-4-11-23)40-29(42)20-38-33(46)31(44)28-15-9-19-41(28)30(43)21-39-32(45)25-16-18-36-26-13-6-5-12-24(25)26/h2-6,10-13,16,18,27-28H,7-9,14-15,17,19-22H2,1H3,(H,37,48)(H,38,46)(H,39,45)(H,40,42)/t27-,28-/m0/s1
InChIKeyIQICLVVSOBZEBA-NSOVKSMOSA-N
XLogP1.40
TPSA202.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.74
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 164627021) is methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is IQICLVVSOBZEBA-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H40N6O9/c1-49-34(47)27(14-7-8-17-37-35(48)50-22-23-10-3-2-4-11-23)40-29(42)20-38-33(46)31(44)28-15-9-19-41(28)30(43)21-39-32(45)25-16-18-36-26-13-6-5-12-24(25)26/h2-6,10-13,16,18,27-28H,7-9,14-15,17,19-22H2,1H3,(H,37,48)(H,38,46)(H,39,45)(H,40,42)/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 688.74 g/mol, XLogP of 1.40, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 164627021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).