(2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide

C27H29N5O5 — CID 56986836

IUPAC(2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(N)c1ccc2cnccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N5O5/c1-16(33)30-24(18-6-7-22-23(14-18)37-12-11-36-22)27(35)32-10-2-3-21(32)26(34)31-25(28)19-4-5-20-15-29-9-8-17(20)13-19/h4-9,13-15,21,24-25H,2-3,10-12,28H2,1H3,(H,30,33)(H,31,34)/t21-,24?,25?/m0/s1
InChIKeyQAQJKMRNHGDPNV-ANYOXOOPSA-N
MW503.56 g/mol
LogP1.95
Rot. Bonds6

About (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56986836) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID56986836
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name(2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(N)c1ccc2cnccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N5O5/c1-16(33)30-24(18-6-7-22-23(14-18)37-12-11-36-22)27(35)32-10-2-3-21(32)26(34)31-25(28)19-4-5-20-15-29-9-8-17(20)13-19/h4-9,13-15,21,24-25H,2-3,10-12,28H2,1H3,(H,30,33)(H,31,34)/t21-,24?,25?/m0/s1
InChIKeyQAQJKMRNHGDPNV-ANYOXOOPSA-N
XLogP1.95
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide (CID 56986836) is (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC(N)c1ccc2cnccc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is QAQJKMRNHGDPNV-ANYOXOOPSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-16(33)30-24(18-6-7-22-23(14-18)37-12-11-36-22)27(35)32-10-2-3-21(32)26(34)31-25(28)19-4-5-20-15-29-9-8-17(20)13-19/h4-9,13-15,21,24-25H,2-3,10-12,28H2,1H3,(H,30,33)(H,31,34)/t21-,24?,25?/m0/s1.
What are the key properties of (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[amino(isoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56986836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).