methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate

C41H61N7O10 — CID 59074753

About methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 59074753) has the molecular formula C41H61N7O10 and a molecular weight of 811.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
• PubChem CID: 59074753
• Molecular Formula: C41H61N7O10
• Molecular Weight: 811.98 g/mol
• Exact Mass: 811.45
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC)NC(=O)OC)C1CCCCC1)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C41H61N7O10/c1-7-14-29(34(49)38(53)43-24(4)25-15-10-8-11-16-25)44-37(52)33-27-19-20-28(21-27)48(33)39(54)31(23(2)3)46-36(51)32(26-17-12-9-13-18-26)47-35(50)30(45-41(56)58-6)22-42-40(55)57-5/h8,10-11,15-16,23-24,26-33H,7,9,12-14,17-22H2,1-6H3,(H,42,55)(H,43,53)(H,44,52)(H,45,56)(H,46,51)(H,47,50)/t24-,27+,28-,29?,30-,31-,32-,33-/m0/s1
• InChIKey: PFJNYEIEUNRHDJ-VYRGKFLKSA-N
• XLogP: 2.38
• TPSA: 230.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.98
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate (CID 59074753) is methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC)NC(=O)OC)C1CCCCC1)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate?

The InChIKey is PFJNYEIEUNRHDJ-VYRGKFLKSA-N. The full InChI is InChI=1S/C41H61N7O10/c1-7-14-29(34(49)38(53)43-24(4)25-15-10-8-11-16-25)44-37(52)33-27-19-20-28(21-27)48(33)39(54)31(23(2)3)46-36(51)32(26-17-12-9-13-18-26)47-35(50)30(45-41(56)58-6)22-42-40(55)57-5/h8,10-11,15-16,23-24,26-33H,7,9,12-14,17-22H2,1-6H3,(H,42,55)(H,43,53)(H,44,52)(H,45,56)(H,46,51)(H,47,50)/t24-,27+,28-,29?,30-,31-,32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 811.98 g/mol, XLogP of 2.38, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(1S,3S,4R)-3-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59074753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).