[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate

C42H62N6O7 — CID 135278023

IUPAC[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate
SMILESCCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCC(O)O)C(C)C)cc3)cccc2nc1N
InChIInChI=1S/C42H62N6O7/c1-5-6-9-16-32-26-34-31(17-14-18-35(34)47-39(32)43)15-10-8-13-25-44-42(54)55-27-30-21-23-33(24-22-30)46-40(52)29(4)45-41(53)38(28(2)3)48-36(49)19-11-7-12-20-37(50)51/h14,17-18,21-24,26,28-29,37-38,50-51H,5-13,15-16,19-20,25,27H2,1-4H3,(H2,43,47)(H,44,54)(H,45,53)(H,46,52)(H,48,49)/t29?,38-/m0/s1
InChIKeyAOSKVENZXCJPNX-JRSKRTLYSA-N
MW762.99 g/mol
LogP6.03
Rot. Bonds24

About [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate

[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate (PubChem CID 135278023) has the molecular formula C42H62N6O7 and a molecular weight of 762.99 g/mol. Its IUPAC name is [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate.

Molecular Properties

Compound Name[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate
PubChem CID135278023
Molecular FormulaC42H62N6O7
Molecular Weight762.99 g/mol
Exact Mass762.47
IUPAC Name[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate
SMILESCCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCC(O)O)C(C)C)cc3)cccc2nc1N
InChIInChI=1S/C42H62N6O7/c1-5-6-9-16-32-26-34-31(17-14-18-35(34)47-39(32)43)15-10-8-13-25-44-42(54)55-27-30-21-23-33(24-22-30)46-40(52)29(4)45-41(53)38(28(2)3)48-36(49)19-11-7-12-20-37(50)51/h14,17-18,21-24,26,28-29,37-38,50-51H,5-13,15-16,19-20,25,27H2,1-4H3,(H2,43,47)(H,44,54)(H,45,53)(H,46,52)(H,48,49)/t29?,38-/m0/s1
InChIKeyAOSKVENZXCJPNX-JRSKRTLYSA-N
XLogP6.03
TPSA205.00 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 56.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate with MolForge

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Related Compounds

6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 129218629
6-[[1-[[1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid;hydrochloride
CID 129218628
(2,3,4,5,6-pentafluorophenyl) 6-[[(2S)-1-[[(2S)-1-[4-[5-(2-amino-3-pentylquinolin-5-yl)pentylcarbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate;2,2,2-trifluoroacetic acid
CID 129218684
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;propylurea
CID 145328813
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;5-(5-aminopentyl)-3-pentylquinolin-2-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl phenyl carbonate
CID 167658705
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620
(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate
CID 146963896
(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
CID 46930349
2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71070012

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate?
The IUPAC name of [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate (CID 135278023) is [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate.
What is the SMILES notation for [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate?
The canonical SMILES for [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate is CCCCCc1cc2c(CCCCCNC(=O)OCc3ccc(NC(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCC(O)O)C(C)C)cc3)cccc2nc1N.
What is the InChIKey of [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate?
The InChIKey is AOSKVENZXCJPNX-JRSKRTLYSA-N. The full InChI is InChI=1S/C42H62N6O7/c1-5-6-9-16-32-26-34-31(17-14-18-35(34)47-39(32)43)15-10-8-13-25-44-42(54)55-27-30-21-23-33(24-22-30)46-40(52)29(4)45-41(53)38(28(2)3)48-36(49)19-11-7-12-20-37(50)51/h14,17-18,21-24,26,28-29,37-38,50-51H,5-13,15-16,19-20,25,27H2,1-4H3,(H2,43,47)(H,44,54)(H,45,53)(H,46,52)(H,48,49)/t29?,38-/m0/s1.
What are the key properties of [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate?
[4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate has a molecular weight of 762.99 g/mol, XLogP of 6.03, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-2-(7,7-dihydroxyheptanoylamino)-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl N-[5-(2-amino-3-pentylquinolin-5-yl)pentyl]carbamate is sourced from PubChem (CID 135278023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).