tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

C30H41N5O3 — CID 142100069

IUPACtert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCN(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C30H41N5O3/c1-30(2,3)38-28(37)20-22-12-11-19-35(26-16-8-5-13-23(22)26)21-27(36)31-17-9-4-10-18-32-29-33-24-14-6-7-15-25(24)34-29/h5-8,13-16,22H,4,9-12,17-21H2,1-3H3,(H,31,36)(H2,32,33,34)
InChIKeyUDEPGHCZLDXKSH-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.38
Rot. Bonds11

About tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (PubChem CID 142100069) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
PubChem CID142100069
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Nametert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCN(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)c2ccccc21
InChIInChI=1S/C30H41N5O3/c1-30(2,3)38-28(37)20-22-12-11-19-35(26-16-8-5-13-23(22)26)21-27(36)31-17-9-4-10-18-32-29-33-24-14-6-7-15-25(24)34-29/h5-8,13-16,22H,4,9-12,17-21H2,1-3H3,(H,31,36)(H2,32,33,34)
InChIKeyUDEPGHCZLDXKSH-UHFFFAOYSA-N
XLogP5.38
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (CID 142100069) is tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is CC(C)(C)OC(=O)CC1CCCN(CC(=O)NCCCCCNc2nc3ccccc3[nH]2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The InChIKey is UDEPGHCZLDXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-30(2,3)38-28(37)20-22-12-11-19-35(26-16-8-5-13-23(22)26)21-27(36)31-17-9-4-10-18-32-29-33-24-14-6-7-15-25(24)34-29/h5-8,13-16,22H,4,9-12,17-21H2,1-3H3,(H,31,36)(H2,32,33,34).
What are the key properties of tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate has a molecular weight of 519.69 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is sourced from PubChem (CID 142100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).