N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide

C17H34N4O6S — CID 70038254

IUPACN-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide
SMILESCC(C)(C)NC(=O)NCCNCCNC(=O)C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H34N4O6S/c1-17(2,3)21-16(27)20-7-5-18-4-6-19-12(23)8-10-13(24)15(26)14(25)11(9-22)28-10/h10-11,13-15,18,22,24-26H,4-9H2,1-3H3,(H,19,23)(H2,20,21,27)/t10-,11+,13+,14+,15-/m1/s1
InChIKeyXESLVGQIGYCSTE-VJFWYMLFSA-N
MW422.55 g/mol
LogP-2.26
Rot. Bonds9

About N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide

N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide (PubChem CID 70038254) has the molecular formula C17H34N4O6S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide
PubChem CID70038254
Molecular FormulaC17H34N4O6S
Molecular Weight422.55 g/mol
Exact Mass422.22
IUPAC NameN-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide
SMILESCC(C)(C)NC(=O)NCCNCCNC(=O)C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H34N4O6S/c1-17(2,3)21-16(27)20-7-5-18-4-6-19-12(23)8-10-13(24)15(26)14(25)11(9-22)28-10/h10-11,13-15,18,22,24-26H,4-9H2,1-3H3,(H,19,23)(H2,20,21,27)/t10-,11+,13+,14+,15-/m1/s1
InChIKeyXESLVGQIGYCSTE-VJFWYMLFSA-N
XLogP-2.26
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 5-2.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide?
The IUPAC name of N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide (CID 70038254) is N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide.
What is the SMILES notation for N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide?
The canonical SMILES for N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide is CC(C)(C)NC(=O)NCCNCCNC(=O)C[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide?
The InChIKey is XESLVGQIGYCSTE-VJFWYMLFSA-N. The full InChI is InChI=1S/C17H34N4O6S/c1-17(2,3)21-16(27)20-7-5-18-4-6-19-12(23)8-10-13(24)15(26)14(25)11(9-22)28-10/h10-11,13-15,18,22,24-26H,4-9H2,1-3H3,(H,19,23)(H2,20,21,27)/t10-,11+,13+,14+,15-/m1/s1.
What are the key properties of N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide?
N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide has a molecular weight of 422.55 g/mol, XLogP of -2.26, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(tert-butylcarbamoylamino)ethylamino]ethyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]acetamide is sourced from PubChem (CID 70038254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).