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

C42H80ClN9O8 — CID 70693945

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

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride (PubChem CID 70693945) has the molecular formula C42H80ClN9O8 and a molecular weight of 874.61 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride
• PubChem CID: 70693945
• Molecular Formula: C42H80ClN9O8
• Molecular Weight: 874.61 g/mol
• Exact Mass: 873.58
• IUPAC Name: methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl
• InChI: InChI=1S/C42H79N9O8.ClH/c1-26(2)21-32(47-36(52)25-51-19-13-17-43-15-12-16-44-18-14-20-51)39(55)45-30(9)37(53)48-33(22-27(3)4)40(56)46-31(10)38(54)49-34(23-28(5)6)41(57)50-35(24-29(7)8)42(58)59-11;/h26-35,43-44H,12-25H2,1-11H3,(H,45,55)(H,46,56)(H,47,52)(H,48,53)(H,49,54)(H,50,57);1H/t30-,31-,32-,33-,34-,35-;/m0./s1
• InChIKey: BZWTUVMZTZUYFN-SKTOPIDTSA-N
• XLogP: 1.38
• TPSA: 228.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.61
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride?

The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride (CID 70693945) is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride.

What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride?

The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNCCCNCCC1.Cl.

What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride?

The InChIKey is BZWTUVMZTZUYFN-SKTOPIDTSA-N. The full InChI is InChI=1S/C42H79N9O8.ClH/c1-26(2)21-32(47-36(52)25-51-19-13-17-43-15-12-16-44-18-14-20-51)39(55)45-30(9)37(53)48-33(22-27(3)4)40(56)46-31(10)38(54)49-34(23-28(5)6)41(57)50-35(24-29(7)8)42(58)59-11;/h26-35,43-44H,12-25H2,1-11H3,(H,45,55)(H,46,56)(H,47,52)(H,48,53)(H,49,54)(H,50,57);1H/t30-,31-,32-,33-,34-,35-;/m0./s1.

What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride?

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride has a molecular weight of 874.61 g/mol, XLogP of 1.38, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-(1,5,9-triazacyclododec-1-yl)acetyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate;hydrochloride is sourced from PubChem (CID 70693945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).