methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate

C31H48N12O10S2 — CID 56665619

About methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate

methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 56665619) has the molecular formula C31H48N12O10S2 and a molecular weight of 812.93 g/mol. Its IUPAC name is methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 56665619
• Molecular Formula: C31H48N12O10S2
• Molecular Weight: 812.93 g/mol
• Exact Mass: 812.31
• IUPAC Name: methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate
• SMILES: COC(=O)[C@H](CSCc1c[nH]c(=O)[nH]c1=O)NC(=O)CNC(=O)[C@H](CSCc1c[nH]c(=O)[nH]c1=O)NC(=O)CNC(=O)CN1CCNCCNCCNCC1
• InChI: InChI=1S/C31H48N12O10S2/c1-53-29(50)22(18-55-16-20-11-38-31(52)42-27(20)48)40-24(45)13-36-28(49)21(17-54-15-19-10-37-30(51)41-26(19)47)39-23(44)12-35-25(46)14-43-8-6-33-4-2-32-3-5-34-7-9-43/h10-11,21-22,32-34H,2-9,12-18H2,1H3,(H,35,46)(H,36,49)(H,39,44)(H,40,45)(H2,37,41,47,51)(H2,38,42,48,52)/t21-,22-/m0/s1
• InChIKey: OLHJHBUSOSGYOU-VXKWHMMOSA-N
• XLogP: -5.93
• TPSA: 313.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	-5.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate (CID 56665619) is methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate is COC(=O)[C@H](CSCc1c[nH]c(=O)[nH]c1=O)NC(=O)CNC(=O)[C@H](CSCc1c[nH]c(=O)[nH]c1=O)NC(=O)CNC(=O)CN1CCNCCNCCNCC1.

What is the InChIKey of methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?

The InChIKey is OLHJHBUSOSGYOU-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H48N12O10S2/c1-53-29(50)22(18-55-16-20-11-38-31(52)42-27(20)48)40-24(45)13-36-28(49)21(17-54-15-19-10-37-30(51)41-26(19)47)39-23(44)12-35-25(46)14-43-8-6-33-4-2-32-3-5-34-7-9-43/h10-11,21-22,32-34H,2-9,12-18H2,1H3,(H,35,46)(H,36,49)(H,39,44)(H,40,45)(H2,37,41,47,51)(H2,38,42,48,52)/t21-,22-/m0/s1.

What are the key properties of methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate?

methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 812.93 g/mol, XLogP of -5.93, 18 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[(2R)-3-[(2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-2-[[2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 56665619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).