tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

C40H57IN6O9 — CID 163474712

IUPACtert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCNC(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2CC(C)(I)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCCC1)c1ccccc1
InChIInChI=1S/C40H57IN6O9/c1-38(2,3)56-37(54)46-32(39(4)17-11-8-12-18-39)36(53)47-22-27-25(20-40(5,41)55-27)30(47)34(51)44-26(19-23-15-16-23)31(49)35(52)43-21-28(48)45-29(33(50)42-6)24-13-9-7-10-14-24/h7,9-10,13-14,23,25-27,29-30,32H,8,11-12,15-22H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,48)(H,46,54)/t25-,26?,27-,29-,30-,32+,40?/m0/s1
InChIKeyBZMNIGHTRNJIQJ-CFPVNJAKSA-N
MW892.83 g/mol
LogP3.19
Rot. Bonds14

About tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 163474712) has the molecular formula C40H57IN6O9 and a molecular weight of 892.83 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
PubChem CID163474712
Molecular FormulaC40H57IN6O9
Molecular Weight892.83 g/mol
Exact Mass892.32
IUPAC Nametert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCNC(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2CC(C)(I)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCCC1)c1ccccc1
InChIInChI=1S/C40H57IN6O9/c1-38(2,3)56-37(54)46-32(39(4)17-11-8-12-18-39)36(53)47-22-27-25(20-40(5,41)55-27)30(47)34(51)44-26(19-23-15-16-23)31(49)35(52)43-21-28(48)45-29(33(50)42-6)24-13-9-7-10-14-24/h7,9-10,13-14,23,25-27,29-30,32H,8,11-12,15-22H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,48)(H,46,54)/t25-,26?,27-,29-,30-,32+,40?/m0/s1
InChIKeyBZMNIGHTRNJIQJ-CFPVNJAKSA-N
XLogP3.19
TPSA201.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500892.83
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate (CID 163474712) is tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate is CNC(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@H]2CC(C)(I)O[C@H]2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCCC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is BZMNIGHTRNJIQJ-CFPVNJAKSA-N. The full InChI is InChI=1S/C40H57IN6O9/c1-38(2,3)56-37(54)46-32(39(4)17-11-8-12-18-39)36(53)47-22-27-25(20-40(5,41)55-27)30(47)34(51)44-26(19-23-15-16-23)31(49)35(52)43-21-28(48)45-29(33(50)42-6)24-13-9-7-10-14-24/h7,9-10,13-14,23,25-27,29-30,32H,8,11-12,15-22H2,1-6H3,(H,42,50)(H,43,52)(H,44,51)(H,45,48)(H,46,54)/t25-,26?,27-,29-,30-,32+,40?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 892.83 g/mol, XLogP of 3.19, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[[1-cyclopropyl-4-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]carbamoyl]-2-iodo-2-methyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 163474712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).