(2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide

C14H25N5O4S — CID 165068951

IUPAC(2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide
SMILESC=C(C)CSC[C@@H](NC)C(=O)NCC(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C14H25N5O4S/c1-9(2)7-24-8-10(16-3)14(23)19-6-13(22)18-5-12(21)17-4-11(15)20/h10,16H,1,4-8H2,2-3H3,(H2,15,20)(H,17,21)(H,18,22)(H,19,23)/t10-/m1/s1
InChIKeyXBGNBCCDFDLNOR-SNVBAGLBSA-N
MW359.45 g/mol
LogP-2.28
Rot. Bonds12

About (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide

(2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide (PubChem CID 165068951) has the molecular formula C14H25N5O4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide
PubChem CID165068951
Molecular FormulaC14H25N5O4S
Molecular Weight359.45 g/mol
Exact Mass359.16
IUPAC Name(2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide
SMILESC=C(C)CSC[C@@H](NC)C(=O)NCC(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C14H25N5O4S/c1-9(2)7-24-8-10(16-3)14(23)19-6-13(22)18-5-12(21)17-4-11(15)20/h10,16H,1,4-8H2,2-3H3,(H2,15,20)(H,17,21)(H,18,22)(H,19,23)/t10-/m1/s1
InChIKeyXBGNBCCDFDLNOR-SNVBAGLBSA-N
XLogP-2.28
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-2-oxoethyl)sulfanyl-N-methyl-2-(methylamino)propanamide
CID 165386764
N-(2-amino-2-oxoethyl)-3-(2-amino-2-oxoethyl)sulfanyl-2-[2-(diaminomethylidene)hydrazinyl]propanamide
CID 146243540
2-[[2-[[2-(2-methylpropylsulfanyl)acetyl]amino]acetyl]amino]acetamide
CID 168915407
(4R)-4-(methylamino)-5-oxo-5-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]pentanoic acid
CID 168928235
(2S)-2-acetamido-N-[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 11130860
(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]propanamide
CID 71358548
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
ethane;2-[[2-(methylamino)acetyl]amino]acetamide
CID 168928174
2-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573216
2-[[2-[[2-(propan-2-ylamino)acetyl]amino]acetyl]amino]acetamide
CID 174356714
(3S)-4-[[(2R)-3-(acetamidomethylsulfanyl)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 10557013
2-amino-N-[2-[[2-[[2-[[2-[[2-(2-methylprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 121440614

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide?
The IUPAC name of (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide (CID 165068951) is (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide is C=C(C)CSC[C@@H](NC)C(=O)NCC(=O)NCC(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide?
The InChIKey is XBGNBCCDFDLNOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H25N5O4S/c1-9(2)7-24-8-10(16-3)14(23)19-6-13(22)18-5-12(21)17-4-11(15)20/h10,16H,1,4-8H2,2-3H3,(H2,15,20)(H,17,21)(H,18,22)(H,19,23)/t10-/m1/s1.
What are the key properties of (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide?
(2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide has a molecular weight of 359.45 g/mol, XLogP of -2.28, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-(methylamino)-3-(2-methylprop-2-enylsulfanyl)propanamide is sourced from PubChem (CID 165068951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).