tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C29H46N4O7 — CID 58606346

IUPACtert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2OC(C)(C)CC2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1
InChIInChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-9-7-6-8-10-17)26(37)33-15-20-18(14-29(4,5)39-20)22(33)25(36)31-19(13-16-11-12-16)23(34)24(30)35/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19?,20?,21-,22-/m0/s1
InChIKeyMOEDHVLVOPYLTB-IOHZUATHSA-N
MW562.71 g/mol
LogP2.19
Rot. Bonds9

About tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58606346) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58606346
Molecular FormulaC29H46N4O7
Molecular Weight562.71 g/mol
Exact Mass562.34
IUPAC Nametert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC2OC(C)(C)CC2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1
InChIInChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-9-7-6-8-10-17)26(37)33-15-20-18(14-29(4,5)39-20)22(33)25(36)31-19(13-16-11-12-16)23(34)24(30)35/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19?,20?,21-,22-/m0/s1
InChIKeyMOEDHVLVOPYLTB-IOHZUATHSA-N
XLogP2.19
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Related Compounds

US20250223259, Example 86
CID 170064001
tert-butyl N-[(1S)-2-[(3aS,4S,6aS)-4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 57841807
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 57841928
tert-butyl N-[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 57842385
tert-butyl N-[(1S)-2-[(3aS,4S,6aS)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 57842462
methyl 2-[[2-acetyloxy-2-[(3S,14S,17S,18R)-20,20-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-14-yl]acetyl]amino]acetate
CID 57846350
tert-butyl N-[(3S,14S,17S,18R,22R)-20,20-dimethyl-14-oxamoyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate
CID 57846411
2-[(3S,14S,17S,18R,22R)-3-(tert-butylcarbamoylamino)-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide
CID 57846591
tert-butyl N-[(3S,14S,17S,18R,22R)-20,20-dimethyl-14-oxamoyl-2,16-dioxo-6,9,21-trioxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-3-yl]carbamate
CID 57846626
2-[(3S,14S,17S,18R)-3-(tert-butylcarbamoylamino)-20,20-dimethyl-2,16-dioxo-21-oxa-1,15-diazatricyclo[15.6.0.018,22]tricosan-14-yl]-2-oxoacetamide
CID 57846633
tert-butyl N-[(1S)-2-[(4S)-4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262739
(4S)-5-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
CID 58263135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58606346) is tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC2OC(C)(C)CC2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is MOEDHVLVOPYLTB-IOHZUATHSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-28(2,3)40-27(38)32-21(17-9-7-6-8-10-17)26(37)33-15-20-18(14-29(4,5)39-20)22(33)25(36)31-19(13-16-11-12-16)23(34)24(30)35/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18?,19?,20?,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 562.71 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(4S)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58606346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).