(2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide

C26H43N5O5 — CID 59079824

IUPAC(2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide
SMILESC#CCC[C@H](NC(=O)[C@H](CC)CC(=O)N(C)CCc1ncc[nH]1)C(=O)N[C@@H](C)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C26H43N5O5/c1-7-9-10-20(26(36)29-18(5)24(34)21(32)15-17(3)4)30-25(35)19(8-2)16-23(33)31(6)14-11-22-27-12-13-28-22/h1,12-13,17-21,24,32,34H,8-11,14-16H2,2-6H3,(H,27,28)(H,29,36)(H,30,35)/t18-,19+,20-,21-,24+/m0/s1
InChIKeyUZVFPFLCHPIGMX-BBMMYNIISA-N
MW505.66 g/mol
LogP1.00
Rot. Bonds16

About (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide

(2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide (PubChem CID 59079824) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide
PubChem CID59079824
Molecular FormulaC26H43N5O5
Molecular Weight505.66 g/mol
Exact Mass505.33
IUPAC Name(2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide
SMILESC#CCC[C@H](NC(=O)[C@H](CC)CC(=O)N(C)CCc1ncc[nH]1)C(=O)N[C@@H](C)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C26H43N5O5/c1-7-9-10-20(26(36)29-18(5)24(34)21(32)15-17(3)4)30-25(35)19(8-2)16-23(33)31(6)14-11-22-27-12-13-28-22/h1,12-13,17-21,24,32,34H,8-11,14-16H2,2-6H3,(H,27,28)(H,29,36)(H,30,35)/t18-,19+,20-,21-,24+/m0/s1
InChIKeyUZVFPFLCHPIGMX-BBMMYNIISA-N
XLogP1.00
TPSA147.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide?
The IUPAC name of (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide (CID 59079824) is (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide is C#CCC[C@H](NC(=O)[C@H](CC)CC(=O)N(C)CCc1ncc[nH]1)C(=O)N[C@@H](C)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide?
The InChIKey is UZVFPFLCHPIGMX-BBMMYNIISA-N. The full InChI is InChI=1S/C26H43N5O5/c1-7-9-10-20(26(36)29-18(5)24(34)21(32)15-17(3)4)30-25(35)19(8-2)16-23(33)31(6)14-11-22-27-12-13-28-22/h1,12-13,17-21,24,32,34H,8-11,14-16H2,2-6H3,(H,27,28)(H,29,36)(H,30,35)/t18-,19+,20-,21-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide?
(2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide has a molecular weight of 505.66 g/mol, XLogP of 1.00, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-5-yn-2-yl]-2-ethyl-N'-[2-(1H-imidazol-2-yl)ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 59079824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).