[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid

C24H36N4O5 — CID 67075232

IUPAC[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CCCCNC(=O)O
InChIInChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)17(3)28(22(29)20(25)13-6-7-14-27-24(30)31)16-19-11-8-10-18-12-9-15-26-21(18)19/h8-12,15,17,20,23,27H,4-7,13-14,16,25H2,1-3H3,(H,30,31)/t17-,20-/m0/s1
InChIKeyXZRCIZJIWSQDPR-PXNSSMCTSA-N
MW460.58 g/mol
LogP3.12
Rot. Bonds14

About [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid

[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid (PubChem CID 67075232) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
PubChem CID67075232
Molecular FormulaC24H36N4O5
Molecular Weight460.58 g/mol
Exact Mass460.27
IUPAC Name[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CCCCNC(=O)O
InChIInChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)17(3)28(22(29)20(25)13-6-7-14-27-24(30)31)16-19-11-8-10-18-12-9-15-26-21(18)19/h8-12,15,17,20,23,27H,4-7,13-14,16,25H2,1-3H3,(H,30,31)/t17-,20-/m0/s1
InChIKeyXZRCIZJIWSQDPR-PXNSSMCTSA-N
XLogP3.12
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid (CID 67075232) is [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CCCCNC(=O)O.
What is the InChIKey of [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The InChIKey is XZRCIZJIWSQDPR-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-4-32-23(33-5-2)17(3)28(22(29)20(25)13-6-7-14-27-24(30)31)16-19-11-8-10-18-12-9-15-26-21(18)19/h8-12,15,17,20,23,27H,4-7,13-14,16,25H2,1-3H3,(H,30,31)/t17-,20-/m0/s1.
What are the key properties of [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid?
[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid has a molecular weight of 460.58 g/mol, XLogP of 3.12, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67075232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).