2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide

C43H74N6O12 — CID 170130393

IUPAC2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide
SMILESC=C(COCCCCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)N=O)C(=O)N=O)NCCOCCOCC(C)=O
InChIInChI=1S/C43H74N6O12/c1-35(44-27-30-59-31-32-61-34-36(2)51)33-60-29-20-16-18-26-45-39(52)24-22-37(42(55)48-57)47-41(54)25-23-38(43(56)49-58)46-40(53)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-28-50/h28,37-38,44H,1,3-27,29-34H2,2H3,(H,45,52)(H,46,53)(H,47,54)/t37?,38-/m0/s1
InChIKeyXLILBEHOKJANHV-OALPUDEUSA-N
MW867.09 g/mol
LogP5.57
Rot. Bonds44

About 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide

2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide (PubChem CID 170130393) has the molecular formula C43H74N6O12 and a molecular weight of 867.09 g/mol. Its IUPAC name is 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide.

Molecular Properties

Compound Name2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide
PubChem CID170130393
Molecular FormulaC43H74N6O12
Molecular Weight867.09 g/mol
Exact Mass866.54
IUPAC Name2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide
SMILESC=C(COCCCCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)N=O)C(=O)N=O)NCCOCCOCC(C)=O
InChIInChI=1S/C43H74N6O12/c1-35(44-27-30-59-31-32-61-34-36(2)51)33-60-29-20-16-18-26-45-39(52)24-22-37(42(55)48-57)47-41(54)25-23-38(43(56)49-58)46-40(53)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-28-50/h28,37-38,44H,1,3-27,29-34H2,2H3,(H,45,52)(H,46,53)(H,47,54)/t37?,38-/m0/s1
InChIKeyXLILBEHOKJANHV-OALPUDEUSA-N
XLogP5.57
TPSA254.16 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.09
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]prop-2-enoxy]ethoxy]ethylamino]-5-oxo-2-(17-oxoheptadec-1-en-2-ylamino)pentanoic acid
CID 164530612
(2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid
CID 137429269
N-[2-[2-[2-[2-[2-[2-[[(5S)-5-methylnon-8-enyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]tetracos-23-enamide
CID 167120593
18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 89204643
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane
CID 144841873
16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 88946816
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 174282677
20-oxo-N-[4-oxo-4-[2-(5-oxopentoxy)ethylamino]butyl]icosanamide
CID 168992305
14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
CID 149148398
4-(docosa-1,21-dien-2-ylamino)-N-[9-[2-(2-methylprop-2-enoxy)ethoxy]nonyl]-5-oxohexanamide;ethane;formamide
CID 176944000
9-methoxy-N-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]nonanamide
CID 155405230
(2S)-2-[[(18E)-18-[(E)-butan-2-ylidenehydrazinylidene]nonadecanoyl]amino]-5-oxo-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid;1-(2-propoxyethoxy)propan-2-one
CID 145128632

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide?
The IUPAC name of 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide (CID 170130393) is 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide.
What is the SMILES notation for 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide?
The canonical SMILES for 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide is C=C(COCCCCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)N=O)C(=O)N=O)NCCOCCOCC(C)=O.
What is the InChIKey of 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide?
The InChIKey is XLILBEHOKJANHV-OALPUDEUSA-N. The full InChI is InChI=1S/C43H74N6O12/c1-35(44-27-30-59-31-32-61-34-36(2)51)33-60-29-20-16-18-26-45-39(52)24-22-37(42(55)48-57)47-41(54)25-23-38(43(56)49-58)46-40(53)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-28-50/h28,37-38,44H,1,3-27,29-34H2,2H3,(H,45,52)(H,46,53)(H,47,54)/t37?,38-/m0/s1.
What are the key properties of 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide?
2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide has a molecular weight of 867.09 g/mol, XLogP of 5.57, 44 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-5-nitroso-5-oxo-4-(18-oxooctadecanoylamino)pentanoyl]amino]-N-oxo-N'-[5-[2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]prop-2-enoxy]pentyl]pentanediamide is sourced from PubChem (CID 170130393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).