methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride

C21H42ClN5O5 — CID 70683226

IUPACmethyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C21H41N5O5.ClH/c1-16(2)13-17(20(29)25-18(15-27)21(30)31-3)24-19(28)14-26-11-5-9-22-7-4-8-23-10-6-12-26;/h16-18,22-23,27H,4-15H2,1-3H3,(H,24,28)(H,25,29);1H/t17-,18-;/m0./s1
InChIKeyRELISKSCKVUXKY-APTPAJQOSA-N
MW480.05 g/mol
LogP-0.75
Rot. Bonds9

About methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride

methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride (PubChem CID 70683226) has the molecular formula C21H42ClN5O5 and a molecular weight of 480.05 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
PubChem CID70683226
Molecular FormulaC21H42ClN5O5
Molecular Weight480.05 g/mol
Exact Mass479.29
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C21H41N5O5.ClH/c1-16(2)13-17(20(29)25-18(15-27)21(30)31-3)24-19(28)14-26-11-5-9-22-7-4-8-23-10-6-12-26;/h16-18,22-23,27H,4-15H2,1-3H3,(H,24,28)(H,25,29);1H/t17-,18-;/m0./s1
InChIKeyRELISKSCKVUXKY-APTPAJQOSA-N
XLogP-0.75
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.05
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride (CID 70683226) is methyl (2S)-3-hydroxy-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)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride is COC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
The InChIKey is RELISKSCKVUXKY-APTPAJQOSA-N. The full InChI is InChI=1S/C21H41N5O5.ClH/c1-16(2)13-17(20(29)25-18(15-27)21(30)31-3)24-19(28)14-26-11-5-9-22-7-4-8-23-10-6-12-26;/h16-18,22-23,27H,4-15H2,1-3H3,(H,24,28)(H,25,29);1H/t17-,18-;/m0./s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride?
methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride has a molecular weight of 480.05 g/mol, XLogP of -0.75, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 70683226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).