(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide

C26H46N6O4S2 — CID 102163162

IUPAC(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)Nc1cc(CNCCS)nc(CNCCS)c1)C(C)(C)C
InChIInChI=1S/C26H46N6O4S2/c1-16(2)11-20(23(34)32-22(25(36)27-6)26(3,4)5)21(33)24(35)31-17-12-18(14-28-7-9-37)30-19(13-17)15-29-8-10-38/h12-13,16,20-22,28-29,33,37-38H,7-11,14-15H2,1-6H3,(H,27,36)(H,32,34)(H,30,31,35)/t20-,21+,22-/m1/s1
InChIKeyTWWYSAMOMUNLQE-BHIFYINESA-N
MW570.83 g/mol
LogP1.36
Rot. Bonds16

About (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide

(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide (PubChem CID 102163162) has the molecular formula C26H46N6O4S2 and a molecular weight of 570.83 g/mol. Its IUPAC name is (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide
PubChem CID102163162
Molecular FormulaC26H46N6O4S2
Molecular Weight570.83 g/mol
Exact Mass570.30
IUPAC Name(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)Nc1cc(CNCCS)nc(CNCCS)c1)C(C)(C)C
InChIInChI=1S/C26H46N6O4S2/c1-16(2)11-20(23(34)32-22(25(36)27-6)26(3,4)5)21(33)24(35)31-17-12-18(14-28-7-9-37)30-19(13-17)15-29-8-10-38/h12-13,16,20-22,28-29,33,37-38H,7-11,14-15H2,1-6H3,(H,27,36)(H,32,34)(H,30,31,35)/t20-,21+,22-/m1/s1
InChIKeyTWWYSAMOMUNLQE-BHIFYINESA-N
XLogP1.36
TPSA144.48 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.83
LogP ≤ 51.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide (CID 102163162) is (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)Nc1cc(CNCCS)nc(CNCCS)c1)C(C)(C)C.
What is the InChIKey of (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide?
The InChIKey is TWWYSAMOMUNLQE-BHIFYINESA-N. The full InChI is InChI=1S/C26H46N6O4S2/c1-16(2)11-20(23(34)32-22(25(36)27-6)26(3,4)5)21(33)24(35)31-17-12-18(14-28-7-9-37)30-19(13-17)15-29-8-10-38/h12-13,16,20-22,28-29,33,37-38H,7-11,14-15H2,1-6H3,(H,27,36)(H,32,34)(H,30,31,35)/t20-,21+,22-/m1/s1.
What are the key properties of (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide?
(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide has a molecular weight of 570.83 g/mol, XLogP of 1.36, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide is sourced from PubChem (CID 102163162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).