methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

C30H44N2O6S — CID 10554897

IUPACmethyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)N(C(C)C)C(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H44N2O6S/c1-7-8-11-18-31(20-28(33)32(22(2)3)23(4)5)30(35)26(15-17-29(34)38-6)21-39(36,37)27-16-14-24-12-9-10-13-25(24)19-27/h9-10,12-14,16,19,22-23,26H,7-8,11,15,17-18,20-21H2,1-6H3
InChIKeyLUGCFSMIOOCVMB-UHFFFAOYSA-N
MW560.76 g/mol
LogP4.85
Rot. Bonds15

About methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate

methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (PubChem CID 10554897) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 g/mol. Its IUPAC name is methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
PubChem CID10554897
Molecular FormulaC30H44N2O6S
Molecular Weight560.76 g/mol
Exact Mass560.29
IUPAC Namemethyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate
SMILESCCCCCN(CC(=O)N(C(C)C)C(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C30H44N2O6S/c1-7-8-11-18-31(20-28(33)32(22(2)3)23(4)5)30(35)26(15-17-29(34)38-6)21-39(36,37)27-16-14-24-12-9-10-13-25(24)19-27/h9-10,12-14,16,19,22-23,26H,7-8,11,15,17-18,20-21H2,1-6H3
InChIKeyLUGCFSMIOOCVMB-UHFFFAOYSA-N
XLogP4.85
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate with MolForge

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Related Compounds

Ksg 504
CID 74030547
CCK-A receptor inhibitor 1
CID 9956704
4-N-(3-Methoxypropyl)-N-pentylcarbamoyl-5-(2-naphthylsulfonyl)pentanoic acid
CID 132011
5-(Dipentylamino)-5-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)pentanoic acid
CID 44210277
methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate
CID 102052907
(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 132012
(2S)-2-Amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate
CID 6918209
ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 10229701
4-[N,N-bis(2-cyclohexylethyl)carbamoyl]-5-(2-naphthylsulfonyl)pentanoic acid
CID 10506987
5-(2-naphthylsulfonyl)-4-(N-pentyl-N-piperidinocarbonylmethylcarbamoyl)pentanoic acid
CID 10530264
4-(N-ethoxycarbonylmethyl-N-pentylcarbamoyl)-5-(2-naphthylsulfonyl)pentanoic acid
CID 10601170
Methyl 4-(N-tert-butoxycarbonylmethyl-N-pentylcarbamoyl)-5-(2-naphthylsulfonyl)pentanoate
CID 10602365

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The IUPAC name of methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate (CID 10554897) is methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is CCCCCN(CC(=O)N(C(C)C)C(C)C)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
The InChIKey is LUGCFSMIOOCVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-7-8-11-18-31(20-28(33)32(22(2)3)23(4)5)30(35)26(15-17-29(34)38-6)21-39(36,37)27-16-14-24-12-9-10-13-25(24)19-27/h9-10,12-14,16,19,22-23,26H,7-8,11,15,17-18,20-21H2,1-6H3.
What are the key properties of methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate?
methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate has a molecular weight of 560.76 g/mol, XLogP of 4.85, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[di(propan-2-yl)amino]-2-oxoethyl]-pentylamino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoate is sourced from PubChem (CID 10554897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).