(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C21H34N4O4 — CID 70331785

IUPAC(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C21H34N4O4/c1-21(2,3)17(22)20(29)25-10-12-5-4-6-13(12)15(25)19(28)24-14(9-11-7-8-11)16(26)18(23)27/h11-15,17H,4-10,22H2,1-3H3,(H2,23,27)(H,24,28)/t12-,13-,14?,15-,17+/m0/s1
InChIKeyDWXCHYNMJDDQPW-MYXQGJTBSA-N
MW406.53 g/mol
LogP0.33
Rot. Bonds7

About (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70331785) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID70331785
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
InChIInChI=1S/C21H34N4O4/c1-21(2,3)17(22)20(29)25-10-12-5-4-6-13(12)15(25)19(28)24-14(9-11-7-8-11)16(26)18(23)27/h11-15,17H,4-10,22H2,1-3H3,(H2,23,27)(H,24,28)/t12-,13-,14?,15-,17+/m0/s1
InChIKeyDWXCHYNMJDDQPW-MYXQGJTBSA-N
XLogP0.33
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aS)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
CID 70331813
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705594
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 20846032
(3aS)-2-(2-aminoacetyl)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;methanol;2-methylpropane
CID 143363425
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143315233
(5R,8S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-7-(2-amino-3,3-dimethylbutanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 70307585
tert-butyl (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 141277636
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 54759248
[(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate
CID 70334918
(1R,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(2S)-1-[(1R,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride
CID 160904333
2-amino-3,3-dimethyl-1-[(3R)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]butan-1-one
CID 70860436
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(2-cyclobutylpropan-2-yl)pyrrolidine-2-carboxamide
CID 143581195

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 70331785) is (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)(C)[C@H](N)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.
What is the InChIKey of (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is DWXCHYNMJDDQPW-MYXQGJTBSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-21(2,3)17(22)20(29)25-10-12-5-4-6-13(12)15(25)19(28)24-14(9-11-7-8-11)16(26)18(23)27/h11-15,17H,4-10,22H2,1-3H3,(H2,23,27)(H,24,28)/t12-,13-,14?,15-,17+/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70331785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).