(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C26H33N5O5 — CID 143350695

IUPAC(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C1Cc2ccccc2C1
InChIInChI=1S/C26H33N5O5/c1-2-10-28-23(33)20(32)13-29-24(34)22-19-9-5-8-17(19)14-31(22)25(35)21(30-26(27)36)18-11-15-6-3-4-7-16(15)12-18/h2-4,6-7,17-19,21-22H,1,5,8-14H2,(H,28,33)(H,29,34)(H3,27,30,36)/t17-,19-,21-,22-/m0/s1
InChIKeyTUBSAVGFIXFHGJ-UDDWMFPDSA-N
MW495.58 g/mol
LogP0.05
Rot. Bonds9

About (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 143350695) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID143350695
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C1Cc2ccccc2C1
InChIInChI=1S/C26H33N5O5/c1-2-10-28-23(33)20(32)13-29-24(34)22-19-9-5-8-17(19)14-31(22)25(35)21(30-26(27)36)18-11-15-6-3-4-7-16(15)12-18/h2-4,6-7,17-19,21-22H,1,5,8-14H2,(H,28,33)(H,29,34)(H3,27,30,36)/t17-,19-,21-,22-/m0/s1
InChIKeyTUBSAVGFIXFHGJ-UDDWMFPDSA-N
XLogP0.05
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 143351905
(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 148615737
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 143361143
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(propan-2-ylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
CID 58263212
[(2S)-2-methylcyclopentyl] N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705480
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58606009
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 59115389
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263020
2,2-dimethylpropyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 148837087
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58262648
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705895
cyclopropylmethyl (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[[2,3-dioxo-3-(prop-2-enylamino)propyl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143102347

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 143350695) is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C1Cc2ccccc2C1.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is TUBSAVGFIXFHGJ-UDDWMFPDSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-2-10-28-23(33)20(32)13-29-24(34)22-19-9-5-8-17(19)14-31(22)25(35)21(30-26(27)36)18-11-15-6-3-4-7-16(15)12-18/h2-4,6-7,17-19,21-22H,1,5,8-14H2,(H,28,33)(H,29,34)(H3,27,30,36)/t17-,19-,21-,22-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 0.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 143350695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).