ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen

C37H69N5O7 — CID 143356482

About ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen

ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen (PubChem CID 143356482) has the molecular formula C37H69N5O7 and a molecular weight of 695.99 g/mol. Its IUPAC name is ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen
• PubChem CID: 143356482
• Molecular Formula: C37H69N5O7
• Molecular Weight: 695.99 g/mol
• Exact Mass: 695.52
• IUPAC Name: ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen
• SMILES: C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)C[C@@H]1C(CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC)C2(C)CCCCC2)C(C)(C)C)[C@H]1C.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H61N5O7.4H2/c1-9-20-38-32(45)29(44)27(17-16-24-14-15-24)39-28(43)21-25-23(3)26(25)22-42(8)34(47)31(36(4,5)6)40-33(46)30(41-35(48)49-10-2)37(7)18-12-11-13-19-37;;;;/h9,23-27,30-31H,1,10-22H2,2-8H3,(H,38,45)(H,39,43)(H,40,46)(H,41,48);4*1H/t23-,25-,26?,27?,30+,31+;;;;/m0..../s1
• InChIKey: OYYAVKRQMPMCMF-VWHAXVDSSA-N
• XLogP: 4.86
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.99
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
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-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen?

The IUPAC name of ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen (CID 143356482) is ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen.

What is the SMILES notation for ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen?

The canonical SMILES for ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen is C=CCNC(=O)C(=O)C(CCC1CC1)NC(=O)C[C@@H]1C(CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC)C2(C)CCCCC2)C(C)(C)C)[C@H]1C.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen?

The InChIKey is OYYAVKRQMPMCMF-VWHAXVDSSA-N. The full InChI is InChI=1S/C37H61N5O7.4H2/c1-9-20-38-32(45)29(44)27(17-16-24-14-15-24)39-28(43)21-25-23(3)26(25)22-42(8)34(47)31(36(4,5)6)40-33(46)30(41-35(48)49-10-2)37(7)18-12-11-13-19-37;;;;/h9,23-27,30-31H,1,10-22H2,2-8H3,(H,38,45)(H,39,43)(H,40,46)(H,41,48);4*1H/t23-,25-,26?,27?,30+,31+;;;;/m0..../s1.

What are the key properties of ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen?

ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen has a molecular weight of 695.99 g/mol, XLogP of 4.86, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-2-[2-[[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]amino]-2-oxoethyl]-3-methylcyclopropyl]methyl-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate;molecular hydrogen is sourced from PubChem (CID 143356482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).