(2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide

C23H41N7O4 — CID 162407652

IUPAC(2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)CCn1cc(CCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C23H41N7O4/c1-8-29(9-2)23(34)21(16(5)6)26-19(32)11-13-30-14-18(27-28-30)10-12-24-22(33)20(15(3)4)25-17(7)31/h14-16,20-21H,8-13H2,1-7H3,(H,24,33)(H,25,31)(H,26,32)/t20-,21-/m0/s1
InChIKeyNSSKRTGIGNAPIR-SFTDATJTSA-N
MW479.63 g/mol
LogP0.50
Rot. Bonds14

About (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide

(2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide (PubChem CID 162407652) has the molecular formula C23H41N7O4 and a molecular weight of 479.63 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide
PubChem CID162407652
Molecular FormulaC23H41N7O4
Molecular Weight479.63 g/mol
Exact Mass479.32
IUPAC Name(2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide
SMILESCCN(CC)C(=O)[C@@H](NC(=O)CCn1cc(CCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C
InChIInChI=1S/C23H41N7O4/c1-8-29(9-2)23(34)21(16(5)6)26-19(32)11-13-30-14-18(27-28-30)10-12-24-22(33)20(15(3)4)25-17(7)31/h14-16,20-21H,8-13H2,1-7H3,(H,24,33)(H,25,31)(H,26,32)/t20-,21-/m0/s1
InChIKeyNSSKRTGIGNAPIR-SFTDATJTSA-N
XLogP0.50
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide with MolForge

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Related Compounds

AS-Mono-VN-DP
CID 25162988
N-[(1S)-1-({4-[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-3-methylbutyl]acetamide trifluoroacetate
CID 46989224
N-((1S)-1-{[4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-3-methylbutyl)acetamide
CID 46992512
(2S)-2-[4-(4-aminobutyl)triazol-1-yl]-3-methyl-1-piperazin-1-ylpentan-1-one
CID 16066629
(2S)-6-amino-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
CID 16066633
(2S,3S)-2-[4-[(1S)-1-Amino-3-methylbutyl]-1H-1,2,3-triazol-1-yl]-3-methyl-1-(1-piperazinyl)-1-pentanone
CID 16066661
(2S)-2-acetamido-N-[3-[1-[4-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
CID 101403926
(2S)-2-acetamido-N-[3-[1-[4-[[(3S)-5-ethyl-2-methyl-4-oxoheptan-3-yl]amino]-4-oxobutyl]triazol-4-yl]propyl]-3-methylbutanamide
CID 139251446
(2S)-2-acetamido-N-[[1-[2-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methyl]-3-methylbutanamide
CID 162407651
(2S)-2-[4-[(1S)-1-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyl]triazol-1-yl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]propanamide
CID 162408195
(2S)-2-acetamido-N-[4-[1-[5-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentyl]triazol-4-yl]butyl]-3-methylbutanamide
CID 162408771
2-amino-N-[2-[[(1S)-1-[1-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]triazol-4-yl]ethyl]amino]-2-oxoethyl]acetamide
CID 162409029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide (CID 162407652) is (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide is CCN(CC)C(=O)[C@@H](NC(=O)CCn1cc(CCNC(=O)[C@@H](NC(C)=O)C(C)C)nn1)C(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide?
The InChIKey is NSSKRTGIGNAPIR-SFTDATJTSA-N. The full InChI is InChI=1S/C23H41N7O4/c1-8-29(9-2)23(34)21(16(5)6)26-19(32)11-13-30-14-18(27-28-30)10-12-24-22(33)20(15(3)4)25-17(7)31/h14-16,20-21H,8-13H2,1-7H3,(H,24,33)(H,25,31)(H,26,32)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide?
(2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide has a molecular weight of 479.63 g/mol, XLogP of 0.50, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-[1-[3-[[(2S)-1-(diethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]triazol-4-yl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 162407652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).