methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate

C43H39N7O10 — CID 102216653

About methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate

methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate (PubChem CID 102216653) has the molecular formula C43H39N7O10 and a molecular weight of 813.82 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate
• PubChem CID: 102216653
• Molecular Formula: C43H39N7O10
• Molecular Weight: 813.82 g/mol
• Exact Mass: 813.28
• IUPAC Name: methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)N[C@@H](C)C(=O)OC)n1
• InChI: InChI=1S/C43H39N7O10/c1-24(42(57)59-3)44-36(51)26-14-5-9-18-30(26)47-38(53)28-16-7-11-20-32(28)49-40(55)34-22-13-23-35(46-34)41(56)50-33-21-12-8-17-29(33)39(54)48-31-19-10-6-15-27(31)37(52)45-25(2)43(58)60-4/h5-25H,1-4H3,(H,44,51)(H,45,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t24-,25-/m0/s1
• InChIKey: VASANWQXMSNYDD-DQEYMECFSA-N
• XLogP: 4.67
• TPSA: 240.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.82
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate (CID 102216653) is methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)N[C@@H](C)C(=O)OC)n1.

What is the InChIKey of methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate?

The InChIKey is VASANWQXMSNYDD-DQEYMECFSA-N. The full InChI is InChI=1S/C43H39N7O10/c1-24(42(57)59-3)44-36(51)26-14-5-9-18-30(26)47-38(53)28-16-7-11-20-32(28)49-40(55)34-22-13-23-35(46-34)41(56)50-33-21-12-8-17-29(33)39(54)48-31-19-10-6-15-27(31)37(52)45-25(2)43(58)60-4/h5-25H,1-4H3,(H,44,51)(H,45,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t24-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate?

methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate has a molecular weight of 813.82 g/mol, XLogP of 4.67, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[2-[[6-[[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 102216653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).