ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate

C33H54N6O7 — CID 58821503

About ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate

ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate (PubChem CID 58821503) has the molecular formula C33H54N6O7 and a molecular weight of 646.83 g/mol. Its IUPAC name is ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate
• PubChem CID: 58821503
• Molecular Formula: C33H54N6O7
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.41
• IUPAC Name: ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CNC(=O)OCC)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H54N6O7/c1-10-14-34-28(42)25(40)21(15-19-12-13-19)36-27(41)24-23-20(33(23,8)9)17-39(24)29(43)26(32(5,6)7)38-30(44)37-22(18(3)4)16-35-31(45)46-11-2/h10,18-24,26H,1,11-17H2,2-9H3,(H,34,42)(H,35,45)(H,36,41)(H2,37,38,44)/t20-,21?,22+,23-,24-,26+/m0/s1
• InChIKey: NVRALEYEKJLAOI-AIXDREQRSA-N
• XLogP: 2.11
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	2.11
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 ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

The IUPAC name of ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate (CID 58821503) is ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

The canonical SMILES for ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CNC(=O)OCC)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

The InChIKey is NVRALEYEKJLAOI-AIXDREQRSA-N. The full InChI is InChI=1S/C33H54N6O7/c1-10-14-34-28(42)25(40)21(15-19-12-13-19)36-27(41)24-23-20(33(23,8)9)17-39(24)29(43)26(32(5,6)7)38-30(44)37-22(18(3)4)16-35-31(45)46-11-2/h10,18-24,26H,1,11-17H2,2-9H3,(H,34,42)(H,35,45)(H,36,41)(H2,37,38,44)/t20-,21?,22+,23-,24-,26+/m0/s1.

What are the key properties of ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate?

ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate has a molecular weight of 646.83 g/mol, XLogP of 2.11, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 58821503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).