2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid

C21H22N6O4S — CID 151029831

IUPAC2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid
SMILESN[C@H]1CCN(n2c(CC(=O)O)nc3cnc4c(ccn4S(=O)(=O)Cc4ccccc4)c32)C1
InChIInChI=1S/C21H22N6O4S/c22-15-6-8-25(12-15)27-18(10-19(28)29)24-17-11-23-21-16(20(17)27)7-9-26(21)32(30,31)13-14-4-2-1-3-5-14/h1-5,7,9,11,15H,6,8,10,12-13,22H2,(H,28,29)/t15-/m0/s1
InChIKeyLZVAVXVETHNGGA-HNNXBMFYSA-N
MW454.51 g/mol
LogP1.06
Rot. Bonds6

About 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid

2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid (PubChem CID 151029831) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid
PubChem CID151029831
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid
SMILESN[C@H]1CCN(n2c(CC(=O)O)nc3cnc4c(ccn4S(=O)(=O)Cc4ccccc4)c32)C1
InChIInChI=1S/C21H22N6O4S/c22-15-6-8-25(12-15)27-18(10-19(28)29)24-17-11-23-21-16(20(17)27)7-9-26(21)32(30,31)13-14-4-2-1-3-5-14/h1-5,7,9,11,15H,6,8,10,12-13,22H2,(H,28,29)/t15-/m0/s1
InChIKeyLZVAVXVETHNGGA-HNNXBMFYSA-N
XLogP1.06
TPSA136.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid?
The IUPAC name of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid (CID 151029831) is 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid is N[C@H]1CCN(n2c(CC(=O)O)nc3cnc4c(ccn4S(=O)(=O)Cc4ccccc4)c32)C1.
What is the InChIKey of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid?
The InChIKey is LZVAVXVETHNGGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c22-15-6-8-25(12-15)27-18(10-19(28)29)24-17-11-23-21-16(20(17)27)7-9-26(21)32(30,31)13-14-4-2-1-3-5-14/h1-5,7,9,11,15H,6,8,10,12-13,22H2,(H,28,29)/t15-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid?
2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid has a molecular weight of 454.51 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-aminopyrrolidin-1-yl]-10-benzylsulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetic acid is sourced from PubChem (CID 151029831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).