methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate

C44H67N7O10 — CID 58963021

About methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 58963021) has the molecular formula C44H67N7O10 and a molecular weight of 854.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
• PubChem CID: 58963021
• Molecular Formula: C44H67N7O10
• Molecular Weight: 854.06 g/mol
• Exact Mass: 853.49
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC)NC(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C44H67N7O10/c1-8-17-30(35(52)40(56)46-26(2)27-18-11-9-12-19-27)47-38(54)33-24-29-22-15-16-23-32(29)51(33)41(57)36(44(3,4)5)50-39(55)34(28-20-13-10-14-21-28)49-37(53)31(48-43(59)61-7)25-45-42(58)60-6/h9,11-12,18-19,26,28-34,36H,8,10,13-17,20-25H2,1-7H3,(H,45,58)(H,46,56)(H,47,54)(H,48,59)(H,49,53)(H,50,55)/t26-,29?,30?,31+,32?,33+,34+,36-/m1/s1
• InChIKey: ZULCLUYLBGKVIR-YFWIPRJUSA-N
• XLogP: 3.55
• TPSA: 230.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.06
LogP ≤ 5	3.55
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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate (CID 58963021) is methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)OC)NC(=O)OC)C1CCCCC1)C(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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate?

The InChIKey is ZULCLUYLBGKVIR-YFWIPRJUSA-N. The full InChI is InChI=1S/C44H67N7O10/c1-8-17-30(35(52)40(56)46-26(2)27-18-11-9-12-19-27)47-38(54)33-24-29-22-15-16-23-32(29)51(33)41(57)36(44(3,4)5)50-39(55)34(28-20-13-10-14-21-28)49-37(53)31(48-43(59)61-7)25-45-42(58)60-6/h9,11-12,18-19,26,28-34,36H,8,10,13-17,20-25H2,1-7H3,(H,45,58)(H,46,56)(H,47,54)(H,48,59)(H,49,53)(H,50,55)/t26-,29?,30?,31+,32?,33+,34+,36-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 854.06 g/mol, XLogP of 3.55, 17 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-[(2S)-2-[[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(methoxycarbonylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58963021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).