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

C28H44N4O5 — CID 67075383

IUPAC[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CCCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C28H44N4O5/c1-7-36-26(37-8-2)20(3)31(19-22-14-11-13-21-15-12-17-30-24(21)22)25(33)23(29)16-9-10-18-32(27(34)35)28(4,5)6/h11-15,17,20,23,26H,7-10,16,18-19,29H2,1-6H3,(H,34,35)/t20-,23-/m0/s1
InChIKeyVWVNMECGYULRDI-REWPJTCUSA-N
MW516.68 g/mol
LogP4.63
Rot. Bonds14

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

[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid (PubChem CID 67075383) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid
PubChem CID67075383
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Name[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CCCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C28H44N4O5/c1-7-36-26(37-8-2)20(3)31(19-22-14-11-13-21-15-12-17-30-24(21)22)25(33)23(29)16-9-10-18-32(27(34)35)28(4,5)6/h11-15,17,20,23,26H,7-10,16,18-19,29H2,1-6H3,(H,34,35)/t20-,23-/m0/s1
InChIKeyVWVNMECGYULRDI-REWPJTCUSA-N
XLogP4.63
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.63
H-Bond Donors ≤ 52
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]-tert-butylcarbamic acid?
The IUPAC name of [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid (CID 67075383) is [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@@H](N)CCCCN(C(=O)O)C(C)(C)C.
What is the InChIKey of [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid?
The InChIKey is VWVNMECGYULRDI-REWPJTCUSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-7-36-26(37-8-2)20(3)31(19-22-14-11-13-21-15-12-17-30-24(21)22)25(33)23(29)16-9-10-18-32(27(34)35)28(4,5)6/h11-15,17,20,23,26H,7-10,16,18-19,29H2,1-6H3,(H,34,35)/t20-,23-/m0/s1.
What are the key properties of [(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid?
[(5S)-5-amino-6-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-6-oxohexyl]-tert-butylcarbamic acid has a molecular weight of 516.68 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 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]-tert-butylcarbamic acid is sourced from PubChem (CID 67075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).