oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid

C61H69N3O6S2 — CID 157364672

IUPACoxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid
SMILESC#CCNC(=O)CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.C1CCOC1.O=C(O)CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N2O2S.C27H29NO3S.C4H8O/c1-2-22-31-28(33)20-12-13-23-32-29(34)21-24-35-30(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;29-25(28-20-11-10-18-26(30)31)19-21-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-2-4-5-3-1/h1,3-11,14-19H,12-13,20-24H2,(H,31,33)(H,32,34);1-9,12-17H,10-11,18-21H2,(H,28,29)(H,30,31);1-4H2
InChIKeyBJARZTQCNRSFCJ-UHFFFAOYSA-N
MW1004.37 g/mol
LogP11.41
Rot. Bonds25

About oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid

oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid (PubChem CID 157364672) has the molecular formula C61H69N3O6S2 and a molecular weight of 1004.37 g/mol. Its IUPAC name is oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Nameoxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid
PubChem CID157364672
Molecular FormulaC61H69N3O6S2
Molecular Weight1004.37 g/mol
Exact Mass1003.46
IUPAC Nameoxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid
SMILESC#CCNC(=O)CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.C1CCOC1.O=C(O)CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N2O2S.C27H29NO3S.C4H8O/c1-2-22-31-28(33)20-12-13-23-32-29(34)21-24-35-30(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;29-25(28-20-11-10-18-26(30)31)19-21-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-2-4-5-3-1/h1,3-11,14-19H,12-13,20-24H2,(H,31,33)(H,32,34);1-9,12-17H,10-11,18-21H2,(H,28,29)(H,30,31);1-4H2
InChIKeyBJARZTQCNRSFCJ-UHFFFAOYSA-N
XLogP11.41
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.37
LogP ≤ 511.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
2-[2-(2-aminoethoxy)ethoxy]ethanamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(5-aminopentyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(3-aminopropyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoic acid;pentane-1,5-diamine;propane-1,3-diamine
CID 162150287
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71533816
5-[2-[2-[2-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 170393541
(2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid
CID 70809582
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
CID 67752238
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563

Frequently Asked Questions

What is the IUPAC name of oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid?
The IUPAC name of oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid (CID 157364672) is oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid.
What is the SMILES notation for oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid?
The canonical SMILES for oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid is C#CCNC(=O)CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.C1CCOC1.O=C(O)CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid?
The InChIKey is BJARZTQCNRSFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2S.C27H29NO3S.C4H8O/c1-2-22-31-28(33)20-12-13-23-32-29(34)21-24-35-30(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;29-25(28-20-11-10-18-26(30)31)19-21-32-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-2-4-5-3-1/h1,3-11,14-19H,12-13,20-24H2,(H,31,33)(H,32,34);1-9,12-17H,10-11,18-21H2,(H,28,29)(H,30,31);1-4H2.
What are the key properties of oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid?
oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid has a molecular weight of 1004.37 g/mol, XLogP of 11.41, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid is sourced from PubChem (CID 157364672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).