(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

C15H25N9O5 — CID 162408195

IUPAC(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
SMILESC[C@H](NC(=O)CNC(=O)CN)c1cn([C@@H](C)C(=O)NCC(=O)NCC(N)=O)nn1
InChIInChI=1S/C15H25N9O5/c1-8(21-14(28)6-19-12(26)3-16)10-7-24(23-22-10)9(2)15(29)20-5-13(27)18-4-11(17)25/h7-9H,3-6,16H2,1-2H3,(H2,17,25)(H,18,27)(H,19,26)(H,20,29)(H,21,28)/t8-,9-/m0/s1
InChIKeyIMEXLZGARLMELV-IUCAKERBSA-N
MW411.42 g/mol
LogP-4.19
Rot. Bonds11

About (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

(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 (PubChem CID 162408195) has the molecular formula C15H25N9O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162408195
Molecular FormulaC15H25N9O5
Molecular Weight411.42 g/mol
Exact Mass411.20
IUPAC Name(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
SMILESC[C@H](NC(=O)CNC(=O)CN)c1cn([C@@H](C)C(=O)NCC(=O)NCC(N)=O)nn1
InChIInChI=1S/C15H25N9O5/c1-8(21-14(28)6-19-12(26)3-16)10-7-24(23-22-10)9(2)15(29)20-5-13(27)18-4-11(17)25/h7-9H,3-6,16H2,1-2H3,(H2,17,25)(H,18,27)(H,19,26)(H,20,29)(H,21,28)/t8-,9-/m0/s1
InChIKeyIMEXLZGARLMELV-IUCAKERBSA-N
XLogP-4.19
TPSA216.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 5-4.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)CNC(=O)CN)c1cn([C@@H](C)C(=O)NCC(=O)NCC(N)=O)nn1.
What is the InChIKey of (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?
The InChIKey is IMEXLZGARLMELV-IUCAKERBSA-N. The full InChI is InChI=1S/C15H25N9O5/c1-8(21-14(28)6-19-12(26)3-16)10-7-24(23-22-10)9(2)15(29)20-5-13(27)18-4-11(17)25/h7-9H,3-6,16H2,1-2H3,(H2,17,25)(H,18,27)(H,19,26)(H,20,29)(H,21,28)/t8-,9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.42 g/mol, XLogP of -4.19, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162408195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).