[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate

C39H60N6O7 — CID 154555548

About [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate

[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (PubChem CID 154555548) has the molecular formula C39H60N6O7 and a molecular weight of 724.94 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
• PubChem CID: 154555548
• Molecular Formula: C39H60N6O7
• Molecular Weight: 724.94 g/mol
• Exact Mass: 724.45
• IUPAC Name: [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NC(C)C)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C39H60N6O7/c1-10-14-29(33(46)35(48)40-18-11-2)42-34(47)32-28(23(3)4)17-19-45(32)36(49)31(27-20-25-15-12-13-16-26(25)21-27)44-37(50)43-30(39(7,8)9)22-52-38(51)41-24(5)6/h11-13,15-16,23-24,27-32H,2,10,14,17-22H2,1,3-9H3,(H,40,48)(H,41,51)(H,42,47)(H2,43,44,50)/t28-,29?,30-,31+,32+/m1/s1
• InChIKey: JUXVILOTURKEMK-BXZFMWHFSA-N
• XLogP: 3.65
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• 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)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (CID 154555548) is [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NC(C)C)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The InChIKey is JUXVILOTURKEMK-BXZFMWHFSA-N. The full InChI is InChI=1S/C39H60N6O7/c1-10-14-29(33(46)35(48)40-18-11-2)42-34(47)32-28(23(3)4)17-19-45(32)36(49)31(27-20-25-15-12-13-16-26(25)21-27)44-37(50)43-30(39(7,8)9)22-52-38(51)41-24(5)6/h11-13,15-16,23-24,27-32H,2,10,14,17-22H2,1,3-9H3,(H,40,48)(H,41,51)(H,42,47)(H2,43,44,50)/t28-,29?,30-,31+,32+/m1/s1.

What are the key properties of [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate has a molecular weight of 724.94 g/mol, XLogP of 3.65, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 154555548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).