tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate

C54H82N10O11 — CID 122591548

IUPACtert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C54H82N10O11/c1-11-71-37-42-61-44-45(39-24-15-16-25-40(39)59-46(44)55)64(42)35-21-29-57-47(66)41(60-49(68)72-36-38-22-13-12-14-23-38)26-27-43(65)56-28-19-33-62(50(69)74-53(5,6)7)31-17-18-32-63(51(70)75-54(8,9)10)34-20-30-58-48(67)73-52(2,3)4/h12-16,22-25,41H,11,17-21,26-37H2,1-10H3,(H2,55,59)(H,56,65)(H,57,66)(H,58,67)(H,60,68)/t41-/m0/s1
InChIKeyAKCRDFJCGILVFB-RWYGWLOXSA-N
MW1047.31 g/mol
LogP7.96
Rot. Bonds27

About tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate

tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate (PubChem CID 122591548) has the molecular formula C54H82N10O11 and a molecular weight of 1047.31 g/mol. Its IUPAC name is tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
PubChem CID122591548
Molecular FormulaC54H82N10O11
Molecular Weight1047.31 g/mol
Exact Mass1046.62
IUPAC Nametert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
SMILESCCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C54H82N10O11/c1-11-71-37-42-61-44-45(39-24-15-16-25-40(39)59-46(44)55)64(42)35-21-29-57-47(66)41(60-49(68)72-36-38-22-13-12-14-23-38)26-27-43(65)56-28-19-33-62(50(69)74-53(5,6)7)31-17-18-32-63(51(70)75-54(8,9)10)34-20-30-58-48(67)73-52(2,3)4/h12-16,22-25,41H,11,17-21,26-37H2,1-10H3,(H2,55,59)(H,56,65)(H,57,66)(H,58,67)(H,60,68)/t41-/m0/s1
InChIKeyAKCRDFJCGILVFB-RWYGWLOXSA-N
XLogP7.96
TPSA259.90 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.31
LogP ≤ 57.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[(4S)-4-amino-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxopentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 122591569
(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 122591350
tert-butyl N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]carbamate
CID 10046489
2-[3-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90146194
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 176656337
N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-2-chloroacetamide
CID 172692306
tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 162372989
(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 122591349
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate
CID 166726497
2-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]ethylcarbamic acid
CID 146308241
benzyl N-[1-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 146490380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate (CID 122591548) is tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate is CCOCc1nc2c(N)nc3ccccc3c2n1CCCNC(=O)[C@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
The InChIKey is AKCRDFJCGILVFB-RWYGWLOXSA-N. The full InChI is InChI=1S/C54H82N10O11/c1-11-71-37-42-61-44-45(39-24-15-16-25-40(39)59-46(44)55)64(42)35-21-29-57-47(66)41(60-49(68)72-36-38-22-13-12-14-23-38)26-27-43(65)56-28-19-33-62(50(69)74-53(5,6)7)31-17-18-32-63(51(70)75-54(8,9)10)34-20-30-58-48(67)73-52(2,3)4/h12-16,22-25,41H,11,17-21,26-37H2,1-10H3,(H2,55,59)(H,56,65)(H,57,66)(H,58,67)(H,60,68)/t41-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate has a molecular weight of 1047.31 g/mol, XLogP of 7.96, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(4S)-5-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate is sourced from PubChem (CID 122591548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).