pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C45H56N8O9 — CID 18655614

About pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 18655614) has the molecular formula C45H56N8O9 and a molecular weight of 852.99 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 18655614
• Molecular Formula: C45H56N8O9
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.42
• IUPAC Name: pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccn1)C(C)C
• InChI: InChI=1S/C45H56N8O9/c1-29(2)39(52-37(54)25-48-44(59)61-27-33-19-11-13-21-46-33)42(57)50-35(23-31-15-7-5-8-16-31)41(56)36(24-32-17-9-6-10-18-32)51-43(58)40(30(3)4)53-38(55)26-49-45(60)62-28-34-20-12-14-22-47-34/h5-22,29-30,35-36,39-41,56H,23-28H2,1-4H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,52,54)(H,53,55)/t35-,36-,39-,40-/m0/s1
• InChIKey: OPVLWVBJZPRPFF-KEAHXZLPSA-N
• XLogP: 2.73
• TPSA: 239.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 18655614) is pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)OCc1ccccn1)C(C)C.

What is the InChIKey of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is OPVLWVBJZPRPFF-KEAHXZLPSA-N. The full InChI is InChI=1S/C45H56N8O9/c1-29(2)39(52-37(54)25-48-44(59)61-27-33-19-11-13-21-46-33)42(57)50-35(23-31-15-7-5-8-16-31)41(56)36(24-32-17-9-6-10-18-32)51-43(58)40(30(3)4)53-38(55)26-49-45(60)62-28-34-20-12-14-22-47-34/h5-22,29-30,35-36,39-41,56H,23-28H2,1-4H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,52,54)(H,53,55)/t35-,36-,39-,40-/m0/s1.

What are the key properties of pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?

pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 852.99 g/mol, XLogP of 2.73, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl N-[2-[[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[2-(pyridin-2-ylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18655614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).