(1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine

C33H37N5 — CID 147744350

IUPAC(1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H](N)C(C)(C)C)nc65)c4)ccc3c2C1
InChIInChI=1S/C33H37N5/c1-32(2,3)29(34)27-17-24-22-11-7-18(15-20(22)9-13-25(24)36-27)19-8-12-23-21(16-19)10-14-26-28(23)38-31(37-26)30(35)33(4,5)6/h7-16,29-30H,17,34-35H2,1-6H3,(H,37,38)/t29-,30-/m1/s1
InChIKeyHAYTYYBWWYSIPD-LOYHVIPDSA-N
MW503.69 g/mol
LogP7.58
Rot. Bonds3

About (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine

(1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 147744350) has the molecular formula C33H37N5 and a molecular weight of 503.69 g/mol. Its IUPAC name is (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
PubChem CID147744350
Molecular FormulaC33H37N5
Molecular Weight503.69 g/mol
Exact Mass503.30
IUPAC Name(1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H](N)C(C)(C)C)nc65)c4)ccc3c2C1
InChIInChI=1S/C33H37N5/c1-32(2,3)29(34)27-17-24-22-11-7-18(15-20(22)9-13-25(24)36-27)19-8-12-23-21(16-19)10-14-26-28(23)38-31(37-26)30(35)33(4,5)6/h7-16,29-30H,17,34-35H2,1-6H3,(H,37,38)/t29-,30-/m1/s1
InChIKeyHAYTYYBWWYSIPD-LOYHVIPDSA-N
XLogP7.58
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine (CID 147744350) is (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)[C@H](N)C1=Nc2ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H](N)C(C)(C)C)nc65)c4)ccc3c2C1.
What is the InChIKey of (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is HAYTYYBWWYSIPD-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H37N5/c1-32(2,3)29(34)27-17-24-22-11-7-18(15-20(22)9-13-25(24)36-27)19-8-12-23-21(16-19)10-14-26-28(23)38-31(37-26)30(35)33(4,5)6/h7-16,29-30H,17,34-35H2,1-6H3,(H,37,38)/t29-,30-/m1/s1.
What are the key properties of (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine?
(1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 503.69 g/mol, XLogP of 7.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[7-[2-[(1S)-1-amino-2,2-dimethylpropyl]-3H-benzo[e]benzimidazol-7-yl]-1H-benzo[e]indol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 147744350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).