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

C20H40ClN5O4 — CID 70685317

IUPACmethyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C20H39N5O4.ClH/c1-16(2)13-17(20(28)23-14-19(27)29-3)24-18(26)15-25-11-5-9-21-7-4-8-22-10-6-12-25;/h16-17,21-22H,4-15H2,1-3H3,(H,23,28)(H,24,26);1H/t17-;/m0./s1
InChIKeyJCZOVNIJTXGWGP-LMOVPXPDSA-N
MW450.02 g/mol
LogP-0.11
Rot. Bonds8

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

methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride (PubChem CID 70685317) has the molecular formula C20H40ClN5O4 and a molecular weight of 450.02 g/mol. Its IUPAC name is methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride
PubChem CID70685317
Molecular FormulaC20H40ClN5O4
Molecular Weight450.02 g/mol
Exact Mass449.28
IUPAC Namemethyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
InChIInChI=1S/C20H39N5O4.ClH/c1-16(2)13-17(20(28)23-14-19(27)29-3)24-18(26)15-25-11-5-9-21-7-4-8-22-10-6-12-25;/h16-17,21-22H,4-15H2,1-3H3,(H,23,28)(H,24,26);1H/t17-;/m0./s1
InChIKeyJCZOVNIJTXGWGP-LMOVPXPDSA-N
XLogP-0.11
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 57336280
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CID 70685319
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CID 70693718
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CID 70693945
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CID 103954779
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride (CID 70685317) is methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl.
What is the InChIKey of methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride?
The InChIKey is JCZOVNIJTXGWGP-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H39N5O4.ClH/c1-16(2)13-17(20(28)23-14-19(27)29-3)24-18(26)15-25-11-5-9-21-7-4-8-22-10-6-12-25;/h16-17,21-22H,4-15H2,1-3H3,(H,23,28)(H,24,26);1H/t17-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride?
methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride has a molecular weight of 450.02 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 70685317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).