4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C36H39N3O7 — CID 67075461

IUPAC4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H39N3O7/c1-4-44-35(45-5-2)23(3)39(21-25-13-10-12-24-14-11-19-37-33(24)25)34(42)31(20-32(40)41)38-36(43)46-22-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h6-19,23,30-31,35H,4-5,20-22H2,1-3H3,(H,38,43)(H,40,41)/t23-,31?/m0/s1
InChIKeyWQQUYMOQGPJLGR-YNBNEFOKSA-N
MW625.72 g/mol
LogP5.73
Rot. Bonds14

About 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 67075461) has the molecular formula C36H39N3O7 and a molecular weight of 625.72 g/mol. Its IUPAC name is 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID67075461
Molecular FormulaC36H39N3O7
Molecular Weight625.72 g/mol
Exact Mass625.28
IUPAC Name4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H39N3O7/c1-4-44-35(45-5-2)23(3)39(21-25-13-10-12-24-14-11-19-37-33(24)25)34(42)31(20-32(40)41)38-36(43)46-22-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h6-19,23,30-31,35H,4-5,20-22H2,1-3H3,(H,38,43)(H,40,41)/t23-,31?/m0/s1
InChIKeyWQQUYMOQGPJLGR-YNBNEFOKSA-N
XLogP5.73
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 67075461) is 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is WQQUYMOQGPJLGR-YNBNEFOKSA-N. The full InChI is InChI=1S/C36H39N3O7/c1-4-44-35(45-5-2)23(3)39(21-25-13-10-12-24-14-11-19-37-33(24)25)34(42)31(20-32(40)41)38-36(43)46-22-30-28-17-8-6-15-26(28)27-16-7-9-18-29(27)30/h6-19,23,30-31,35H,4-5,20-22H2,1-3H3,(H,38,43)(H,40,41)/t23-,31?/m0/s1.
What are the key properties of 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 625.72 g/mol, XLogP of 5.73, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 67075461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).