(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen

C34H65N3O6 — CID 161139187

IUPAC(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](NCC)C(=O)CNCC(C)=O)C(=O)O.[H][H]
InChIInChI=1S/C34H63N3O6.H2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-30(39)25-29(34(42)43)22-23-33(41)37-24-19-18-21-31(36-5-2)32(40)27-35-26-28(3)38;/h29,31,35-36H,4-27H2,1-3H3,(H,37,41)(H,42,43);1H/t29-,31+;/m1./s1
InChIKeyUNEXYHCPJZSFLV-CFPLTKAMSA-N
MW611.91 g/mol
LogP6.17
Rot. Bonds32

About (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen

(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen (PubChem CID 161139187) has the molecular formula C34H65N3O6 and a molecular weight of 611.91 g/mol. Its IUPAC name is (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen
PubChem CID161139187
Molecular FormulaC34H65N3O6
Molecular Weight611.91 g/mol
Exact Mass611.49
IUPAC Name(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](NCC)C(=O)CNCC(C)=O)C(=O)O.[H][H]
InChIInChI=1S/C34H63N3O6.H2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-30(39)25-29(34(42)43)22-23-33(41)37-24-19-18-21-31(36-5-2)32(40)27-35-26-28(3)38;/h29,31,35-36H,4-27H2,1-3H3,(H,37,41)(H,42,43);1H/t29-,31+;/m1./s1
InChIKeyUNEXYHCPJZSFLV-CFPLTKAMSA-N
XLogP6.17
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.91
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxohenicosanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;(2R)-2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-4-oxotricosanoic acid
CID 158626288
(2R)-2-[3-(ethylamino)-3-oxopropyl]-4-oxononadecanoic acid
CID 58214499
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
CID 157217653
(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 158432822
(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
16-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanedioic acid;2-[3-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxononadecanoic acid;N-[2-[2-[3-[2-[2-[3-[[8,8-dimethyl-6-oxo-5-(propan-2-ylamino)nonyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethyl]hexadecanamide
CID 160831218
12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid
CID 158040348
(2R)-2-[(9S)-9-amino-3,10-dioxotetradecyl]-4-oxoheptadecanedioic acid;(3S)-3-aminohexan-2-one;14-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid;methane
CID 159072990

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen?
The IUPAC name of (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen (CID 161139187) is (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen.
What is the SMILES notation for (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen?
The canonical SMILES for (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen is CCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCCC[C@H](NCC)C(=O)CNCC(C)=O)C(=O)O.[H][H].
What is the InChIKey of (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen?
The InChIKey is UNEXYHCPJZSFLV-CFPLTKAMSA-N. The full InChI is InChI=1S/C34H63N3O6.H2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-20-30(39)25-29(34(42)43)22-23-33(41)37-24-19-18-21-31(36-5-2)32(40)27-35-26-28(3)38;/h29,31,35-36H,4-27H2,1-3H3,(H,37,41)(H,42,43);1H/t29-,31+;/m1./s1.
What are the key properties of (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen?
(2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen has a molecular weight of 611.91 g/mol, XLogP of 6.17, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(5S)-5-(ethylamino)-6-oxo-7-(2-oxopropylamino)heptyl]amino]-3-oxopropyl]-4-oxononadecanoic acid;molecular hydrogen is sourced from PubChem (CID 161139187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).