methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride

C21H42ClN5O4 — CID 70685319

IUPACmethyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C21H41N5O4.ClH/c1-16(2)14-18(20(28)24-17(3)21(29)30-4)25-19(27)15-26-12-6-10-22-8-5-9-23-11-7-13-26;/h16-18,22-23H,5-15H2,1-4H3,(H,24,28)(H,25,27);1H/t17-,18-;/m0./s1
InChIKeyTUODNJWEZGNVKW-APTPAJQOSA-N
MW464.05 g/mol
LogP0.28
Rot. Bonds8

About methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride

methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride (PubChem CID 70685319) has the molecular formula C21H42ClN5O4 and a molecular weight of 464.05 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
PubChem CID70685319
Molecular FormulaC21H42ClN5O4
Molecular Weight464.05 g/mol
Exact Mass463.29
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C21H41N5O4.ClH/c1-16(2)14-18(20(28)24-17(3)21(29)30-4)25-19(27)15-26-12-6-10-22-8-5-9-23-11-7-13-26;/h16-18,22-23H,5-15H2,1-4H3,(H,24,28)(H,25,27);1H/t17-,18-;/m0./s1
InChIKeyTUODNJWEZGNVKW-APTPAJQOSA-N
XLogP0.28
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.05
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride (CID 70685319) is methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride is COC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
The InChIKey is TUODNJWEZGNVKW-APTPAJQOSA-N. The full InChI is InChI=1S/C21H41N5O4.ClH/c1-16(2)14-18(20(28)24-17(3)21(29)30-4)25-19(27)15-26-12-6-10-22-8-5-9-23-11-7-13-26;/h16-18,22-23H,5-15H2,1-4H3,(H,24,28)(H,25,27);1H/t17-,18-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride has a molecular weight of 464.05 g/mol, XLogP of 0.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 70685319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).