methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C44H52N8O8 — CID 52950840

About methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 52950840) has the molecular formula C44H52N8O8 and a molecular weight of 820.95 g/mol. Its IUPAC name is methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 52950840
• Molecular Formula: C44H52N8O8
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.39
• IUPAC Name: methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](C)c1cnc(-c2ccc(-c3ccc4cc(-c5cnc([C@H](C)NC(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCOCC1
• InChI: InChI=1S/C44H52N8O8/c1-25(47-41(53)37(51-43(55)57-3)28-13-17-59-18-14-28)35-23-46-40(49-35)30-7-5-27(6-8-30)31-9-10-33-22-34(12-11-32(33)21-31)36-24-45-39(50-36)26(2)48-42(54)38(52-44(56)58-4)29-15-19-60-20-16-29/h5-12,21-26,28-29,37-38H,13-20H2,1-4H3,(H,45,50)(H,46,49)(H,47,53)(H,48,54)(H,51,55)(H,52,56)/t25-,26-,37-,38-/m0/s1
• InChIKey: PYYNYTUBSXLLHV-CGHCFIINSA-N
• XLogP: 5.94
• TPSA: 210.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 52950840) is methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)c1cnc(-c2ccc(-c3ccc4cc(-c5cnc([C@H](C)NC(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is PYYNYTUBSXLLHV-CGHCFIINSA-N. The full InChI is InChI=1S/C44H52N8O8/c1-25(47-41(53)37(51-43(55)57-3)28-13-17-59-18-14-28)35-23-46-40(49-35)30-7-5-27(6-8-30)31-9-10-33-22-34(12-11-32(33)21-31)36-24-45-39(50-36)26(2)48-42(54)38(52-44(56)58-4)29-15-19-60-20-16-29/h5-12,21-26,28-29,37-38H,13-20H2,1-4H3,(H,45,50)(H,46,49)(H,47,53)(H,48,54)(H,51,55)(H,52,56)/t25-,26-,37-,38-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 820.95 g/mol, XLogP of 5.94, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[[(1S)-1-[2-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]amino]ethyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-5-yl]ethyl]amino]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 52950840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).