3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

C39H58N6O8 — CID 21016028

IUPAC3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

SMILESCCCC(NC(=O)C1C2CC2CN1C(=O)C(NC(=O)OC(C)C(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1

InChIInChI=1S/C39H58N6O8/c1-8-15-28(32(47)35(49)40-21-29(46)42-30(36(50)44(6)7)25-16-11-9-12-17-25)41-34(48)31-27-20-26(27)22-45(31)37(51)33(39(5)18-13-10-14-19-39)43-38(52)53-24(4)23(2)3/h9,11-12,16-17,23-24,26-28,30-31,33H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)

InChIKeyMBEKOGUROFFXJW-UHFFFAOYSA-N

MW738.93 g/mol

LogP2.86

Rot. Bonds16

About 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 21016028) has the molecular formula C39H58N6O8 and a molecular weight of 738.93 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name	3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
PubChem CID	21016028
Molecular Formula	C39H58N6O8
Molecular Weight	738.93 g/mol
Exact Mass	738.43
IUPAC Name	3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
SMILES	CCCC(NC(=O)C1C2CC2CN1C(=O)C(NC(=O)OC(C)C(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
InChI	InChI=1S/C39H58N6O8/c1-8-15-28(32(47)35(49)40-21-29(46)42-30(36(50)44(6)7)25-16-11-9-12-17-25)41-34(48)31-27-20-26(27)22-45(31)37(51)33(39(5)18-13-10-14-19-39)43-38(52)53-24(4)23(2)3/h9,11-12,16-17,23-24,26-28,30-31,33H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)
InChIKey	MBEKOGUROFFXJW-UHFFFAOYSA-N
XLogP	2.86
TPSA	183.32 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

The IUPAC name of 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate (CID 21016028) is 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate.

What is the SMILES notation for 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

The canonical SMILES for 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate is CCCC(NC(=O)C1C2CC2CN1C(=O)C(NC(=O)OC(C)C(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

The InChIKey is MBEKOGUROFFXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N6O8/c1-8-15-28(32(47)35(49)40-21-29(46)42-30(36(50)44(6)7)25-16-11-9-12-17-25)41-34(48)31-27-20-26(27)22-45(31)37(51)33(39(5)18-13-10-14-19-39)43-38(52)53-24(4)23(2)3/h9,11-12,16-17,23-24,26-28,30-31,33H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52).

What are the key properties of 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?

3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 738.93 g/mol, XLogP of 2.86, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutan-2-yl N-[2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 21016028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).