2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione

C28H43N7O2 — CID 167175913

IUPAC2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione
SMILESCn1nnc2cc(CNCC3CC(CC4CCCC4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C28H43N7O2/c1-33-26-10-8-21(16-25(26)31-32-33)17-30-18-23-15-22(14-20-6-2-3-7-20)19-35(23)28(37)24(29)9-11-27(36)34-12-4-5-13-34/h8,10,16,20,22-24,30H,2-7,9,11-15,17-19,29H2,1H3
InChIKeyYICWWRAEISBNEW-UHFFFAOYSA-N
MW509.70 g/mol
LogP2.59
Rot. Bonds10

About 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione

2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione (PubChem CID 167175913) has the molecular formula C28H43N7O2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione.

Molecular Properties

Compound Name2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione
PubChem CID167175913
Molecular FormulaC28H43N7O2
Molecular Weight509.70 g/mol
Exact Mass509.35
IUPAC Name2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione
SMILESCn1nnc2cc(CNCC3CC(CC4CCCC4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C28H43N7O2/c1-33-26-10-8-21(16-25(26)31-32-33)17-30-18-23-15-22(14-20-6-2-3-7-20)19-35(23)28(37)24(29)9-11-27(36)34-12-4-5-13-34/h8,10,16,20,22-24,30H,2-7,9,11-15,17-19,29H2,1H3
InChIKeyYICWWRAEISBNEW-UHFFFAOYSA-N
XLogP2.59
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione?
The IUPAC name of 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione (CID 167175913) is 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione.
What is the SMILES notation for 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione?
The canonical SMILES for 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione is Cn1nnc2cc(CNCC3CC(CC4CCCC4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.
What is the InChIKey of 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione?
The InChIKey is YICWWRAEISBNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O2/c1-33-26-10-8-21(16-25(26)31-32-33)17-30-18-23-15-22(14-20-6-2-3-7-20)19-35(23)28(37)24(29)9-11-27(36)34-12-4-5-13-34/h8,10,16,20,22-24,30H,2-7,9,11-15,17-19,29H2,1H3.
What are the key properties of 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione?
2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione has a molecular weight of 509.70 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(cyclopentylmethyl)-2-[[(1-methylbenzotriazol-5-yl)methylamino]methyl]pyrrolidin-1-yl]-5-pyrrolidin-1-ylpentane-1,5-dione is sourced from PubChem (CID 167175913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).