(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C35H58N6O3 — CID 167137536

IUPAC(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCCCCN)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C35H58N6O3/c1-23(2)28(21-24(3)31(42)38-20-16-12-15-19-36)41(11)33(44)30(34(4,5)6)39-32(43)29(37-9)35(7,8)26-22-40(10)27-18-14-13-17-25(26)27/h13-14,17-18,21-23,28-30,37H,12,15-16,19-20,36H2,1-11H3,(H,38,42)(H,39,43)/b24-21+/t28-,29-,30?/m1/s1
InChIKeyJSHBJJRLQGGSKH-TXOPVLKHSA-N
MW610.89 g/mol
LogP4.25
Rot. Bonds15

About (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 167137536) has the molecular formula C35H58N6O3 and a molecular weight of 610.89 g/mol. Its IUPAC name is (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID167137536
Molecular FormulaC35H58N6O3
Molecular Weight610.89 g/mol
Exact Mass610.46
IUPAC Name(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
SMILESCN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCCCCN)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
InChIInChI=1S/C35H58N6O3/c1-23(2)28(21-24(3)31(42)38-20-16-12-15-19-36)41(11)33(44)30(34(4,5)6)39-32(43)29(37-9)35(7,8)26-22-40(10)27-18-14-13-17-25(26)27/h13-14,17-18,21-23,28-30,37H,12,15-16,19-20,36H2,1-11H3,(H,38,42)(H,39,43)/b24-21+/t28-,29-,30?/m1/s1
InChIKeyJSHBJJRLQGGSKH-TXOPVLKHSA-N
XLogP4.25
TPSA121.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.89
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 167137536) is (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NCCCCCN)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.
What is the InChIKey of (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is JSHBJJRLQGGSKH-TXOPVLKHSA-N. The full InChI is InChI=1S/C35H58N6O3/c1-23(2)28(21-24(3)31(42)38-20-16-12-15-19-36)41(11)33(44)30(34(4,5)6)39-32(43)29(37-9)35(7,8)26-22-40(10)27-18-14-13-17-25(26)27/h13-14,17-18,21-23,28-30,37H,12,15-16,19-20,36H2,1-11H3,(H,38,42)(H,39,43)/b24-21+/t28-,29-,30?/m1/s1.
What are the key properties of (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
(E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 610.89 g/mol, XLogP of 4.25, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-(5-aminopentyl)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 167137536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).