[(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate

C39H60N6O7 — CID 149292110

About [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate

[(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate (PubChem CID 149292110) has the molecular formula C39H60N6O7 and a molecular weight of 724.94 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate
• PubChem CID: 149292110
• Molecular Formula: C39H60N6O7
• Molecular Weight: 724.94 g/mol
• Exact Mass: 724.45
• IUPAC Name: [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)CC)CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NC)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C39H60N6O7/c1-9-12-17-29(33(46)35(48)41-18-10-2)42-34(47)30-21-28(24(4)11-3)22-45(30)36(49)32(27-19-25-15-13-14-16-26(25)20-27)44-37(50)43-31(39(5,6)7)23-52-38(51)40-8/h10,13-16,24,27-32H,2,9,11-12,17-23H2,1,3-8H3,(H,40,51)(H,41,48)(H,42,47)(H2,43,44,50)/t24?,28-,29?,30+,31-,32+/m1/s1
• InChIKey: XVBDWFTVBSNNHH-VFKBVPRQSA-N
• XLogP: 3.65
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.94
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate (CID 149292110) is [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C[C@@H](C(C)CC)CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NC)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate?

The InChIKey is XVBDWFTVBSNNHH-VFKBVPRQSA-N. The full InChI is InChI=1S/C39H60N6O7/c1-9-12-17-29(33(46)35(48)41-18-10-2)42-34(47)30-21-28(24(4)11-3)22-45(30)36(49)32(27-19-25-15-13-14-16-26(25)20-27)44-37(50)43-31(39(5,6)7)23-52-38(51)40-8/h10,13-16,24,27-32H,2,9,11-12,17-23H2,1,3-8H3,(H,40,51)(H,41,48)(H,42,47)(H2,43,44,50)/t24?,28-,29?,30+,31-,32+/m1/s1.

What are the key properties of [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate?

[(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate has a molecular weight of 724.94 g/mol, XLogP of 3.65, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-2-[(2S,4S)-4-butan-2-yl-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-methylcarbamate is sourced from PubChem (CID 149292110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).