tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate

C33H44N6O5 — CID 172847598

IUPACtert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)CCCNCCCNC(=O)OC2CCC2)=C3)cn1
InChIInChI=1S/C33H44N6O5/c1-33(2,3)44-32(42)38-21-26-13-12-24(20-37-26)22-10-11-23-17-25(19-30(34)39-28(23)18-22)29(40)9-5-14-35-15-6-16-36-31(41)43-27-7-4-8-27/h10-13,17-18,20,27,35H,4-9,14-16,19,21H2,1-3H3,(H2,34,39)(H,36,41)(H,38,42)
InChIKeyXQELZBORPJCNPX-UHFFFAOYSA-N
MW604.75 g/mol
LogP5.16
Rot. Bonds13

About tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate (PubChem CID 172847598) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate
PubChem CID172847598
Molecular FormulaC33H44N6O5
Molecular Weight604.75 g/mol
Exact Mass604.34
IUPAC Nametert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)CCCNCCCNC(=O)OC2CCC2)=C3)cn1
InChIInChI=1S/C33H44N6O5/c1-33(2,3)44-32(42)38-21-26-13-12-24(20-37-26)22-10-11-23-17-25(19-30(34)39-28(23)18-22)29(40)9-5-14-35-15-6-16-36-31(41)43-27-7-4-8-27/h10-13,17-18,20,27,35H,4-9,14-16,19,21H2,1-3H3,(H2,34,39)(H,36,41)(H,38,42)
InChIKeyXQELZBORPJCNPX-UHFFFAOYSA-N
XLogP5.16
TPSA157.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
CID 163402718
tert-butyl N-[[5-[2-amino-4-[butyl-[2-(pyrrolidine-1-carbonylamino)ethoxy]carbamoyl]-3H-1-benzazepin-8-yl]pyrimidin-2-yl]methyl]carbamate
CID 167121433
cyclobutyl N-[3-[[8-[5-[3-(acetamidomethyl)azetidin-1-yl]sulfonyl-3-pyridinyl]-2-amino-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
CID 167106997
cyclobutyl N-[2-[[2-amino-8-[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]pyrimidin-5-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]oxyethyl]carbamate
CID 163402802
tert-butyl 4-[[5-amino-7-[3-(cyclobutyloxycarbonylamino)propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]methyl]piperidine-1-carboxylate
CID 172737920
tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
2-amino-N-hydroxy-8-(6-isocyano-3-pyridinyl)-N-propyl-3H-1-benzazepine-4-carboxamide
CID 176640074
tert-butyl N-[3-[[2-amino-8-[5-methyl-3-[3-(methylaminomethyl)azetidin-1-yl]sulfonylcyclohexa-1,3-dien-1-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
CID 157042635
tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
CID 155385950
tert-butyl N-[4-[2-(5-methyl-2-pyridinyl)ethylamino]butyl]carbamate
CID 68888242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate (CID 172847598) is tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)CCCNCCCNC(=O)OC2CCC2)=C3)cn1.
What is the InChIKey of tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate?
The InChIKey is XQELZBORPJCNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-33(2,3)44-32(42)38-21-26-13-12-24(20-37-26)22-10-11-23-17-25(19-30(34)39-28(23)18-22)29(40)9-5-14-35-15-6-16-36-31(41)43-27-7-4-8-27/h10-13,17-18,20,27,35H,4-9,14-16,19,21H2,1-3H3,(H2,34,39)(H,36,41)(H,38,42).
What are the key properties of tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate has a molecular weight of 604.75 g/mol, XLogP of 5.16, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-amino-4-[4-[3-(cyclobutyloxycarbonylamino)propylamino]butanoyl]-3H-1-benzazepin-8-yl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 172847598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).