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

C25H37N3O5 — CID 87259609

IUPAC[5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(CCC(N)C=O)CNC(=O)O
InChIInChI=1S/C25H37N3O5/c1-4-32-24(33-5-2)18(3)28(22(15-27-25(30)31)14-13-21(26)17-29)16-20-11-8-10-19-9-6-7-12-23(19)20/h6-12,17-18,21-22,24,27H,4-5,13-16,26H2,1-3H3,(H,30,31)/t18-,21?,22?/m0/s1
InChIKeyIXSCPTIRGSVTQK-XTWGIRIWSA-N
MW459.59 g/mol
LogP3.37
Rot. Bonds15

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

[5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid (PubChem CID 87259609) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid
PubChem CID87259609
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name[5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(CCC(N)C=O)CNC(=O)O
InChIInChI=1S/C25H37N3O5/c1-4-32-24(33-5-2)18(3)28(22(15-27-25(30)31)14-13-21(26)17-29)16-20-11-8-10-19-9-6-7-12-23(19)20/h6-12,17-18,21-22,24,27H,4-5,13-16,26H2,1-3H3,(H,30,31)/t18-,21?,22?/m0/s1
InChIKeyIXSCPTIRGSVTQK-XTWGIRIWSA-N
XLogP3.37
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid
CID 87259608
N-[(2S)-1,1-diethoxypropan-2-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 68853294
tert-butyl 3-amino-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-2-oxobutanoate
CID 67075669
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088314
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
CID 67088434
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide
CID 67075586
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate
CID 11723294
2-amino-3-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368637
tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67088630
methyl 2-[(2-amino-3-methylpentyl)-(naphthalen-1-ylmethyl)amino]acetate;hydrochloride
CID 67571737
(2-amino-2-naphthalen-1-ylethyl)carbamic acid
CID 150721997
[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67075030

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid (CID 87259609) is [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid is CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(CCC(N)C=O)CNC(=O)O.
What is the InChIKey of [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid?
The InChIKey is IXSCPTIRGSVTQK-XTWGIRIWSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-4-32-24(33-5-2)18(3)28(22(15-27-25(30)31)14-13-21(26)17-29)16-20-11-8-10-19-9-6-7-12-23(19)20/h6-12,17-18,21-22,24,27H,4-5,13-16,26H2,1-3H3,(H,30,31)/t18-,21?,22?/m0/s1.
What are the key properties of [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid?
[5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid has a molecular weight of 459.59 g/mol, XLogP of 3.37, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 87259609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).