(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide

C22H39N5O4 — CID 90329720

IUPAC(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide
SMILESC=CC(C)C(=O)[C@@H](CCCNC(=C)N)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)CC
InChIInChI=1S/C22H39N5O4/c1-6-9-11-18(27-19(28)8-3)22(31)25-14-20(29)26-17(21(30)15(4)7-2)12-10-13-24-16(5)23/h7,15,17-18,24H,2,5-6,8-14,23H2,1,3-4H3,(H,25,31)(H,26,29)(H,27,28)/t15?,17-,18-/m1/s1
InChIKeyRRRILSKBOVUDDC-HSFDIDPMSA-N
MW437.59 g/mol
LogP0.86
Rot. Bonds17

About (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide

(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide (PubChem CID 90329720) has the molecular formula C22H39N5O4 and a molecular weight of 437.59 g/mol. Its IUPAC name is (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide.

Molecular Properties

Compound Name(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide
PubChem CID90329720
Molecular FormulaC22H39N5O4
Molecular Weight437.59 g/mol
Exact Mass437.30
IUPAC Name(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide
SMILESC=CC(C)C(=O)[C@@H](CCCNC(=C)N)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)CC
InChIInChI=1S/C22H39N5O4/c1-6-9-11-18(27-19(28)8-3)22(31)25-14-20(29)26-17(21(30)15(4)7-2)12-10-13-24-16(5)23/h7,15,17-18,24H,2,5-6,8-14,23H2,1,3-4H3,(H,25,31)(H,26,29)(H,27,28)/t15?,17-,18-/m1/s1
InChIKeyRRRILSKBOVUDDC-HSFDIDPMSA-N
XLogP0.86
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide with MolForge

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Related Compounds

6-amino-N-octadecyl-2-(propanoylamino)hexanamide
CID 21362219
N-[2-[(7-amino-2-methylhept-1-en-3-yl)amino]-2-oxoethyl]-2-methylheptanamide
CID 163742124
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
6-(propanoylamino)-2-[[2-(propanoylamino)acetyl]amino]hexanamide
CID 59492094
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
CID 118649982
methyl 2-[[(2S,5R)-2-methyl-4-oxo-5-(propanoylamino)nonanoyl]amino]acetate
CID 158179175
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-[(2-aminoacetyl)amino]-N,N'-dibutylpentanediamide
CID 177434550
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
N-[1-(2-aminoethylamino)-1-oxohexan-2-yl]-2-(octanoylamino)octanamide
CID 90159636
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide?
The IUPAC name of (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide (CID 90329720) is (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide.
What is the SMILES notation for (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide?
The canonical SMILES for (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide is C=CC(C)C(=O)[C@@H](CCCNC(=C)N)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)CC.
What is the InChIKey of (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide?
The InChIKey is RRRILSKBOVUDDC-HSFDIDPMSA-N. The full InChI is InChI=1S/C22H39N5O4/c1-6-9-11-18(27-19(28)8-3)22(31)25-14-20(29)26-17(21(30)15(4)7-2)12-10-13-24-16(5)23/h7,15,17-18,24H,2,5-6,8-14,23H2,1,3-4H3,(H,25,31)(H,26,29)(H,27,28)/t15?,17-,18-/m1/s1.
What are the key properties of (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide?
(2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide has a molecular weight of 437.59 g/mol, XLogP of 0.86, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[[(4R)-1-(1-aminoethenylamino)-6-methyl-5-oxooct-7-en-4-yl]amino]-2-oxoethyl]-2-(propanoylamino)hexanamide is sourced from PubChem (CID 90329720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).