tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

C32H39N5O5 — CID 86653483

IUPACtert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CC(N)=O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H39N5O5/c1-5-14-37(20-27(33)38)30(40)25-17-24-13-12-23(18-26(24)34-28(19-25)35-31(41)42-32(2,3)4)21-8-10-22(11-9-21)29(39)36-15-6-7-16-36/h8-13,17-18H,5-7,14-16,19-20H2,1-4H3,(H2,33,38)(H,34,35,41)
InChIKeyKFYPTYAFQCNYGV-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.66
Rot. Bonds7

About tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (PubChem CID 86653483) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
PubChem CID86653483
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Nametert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CC(N)=O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H39N5O5/c1-5-14-37(20-27(33)38)30(40)25-17-24-13-12-23(18-26(24)34-28(19-25)35-31(41)42-32(2,3)4)21-8-10-22(11-9-21)29(39)36-15-6-7-16-36/h8-13,17-18H,5-7,14-16,19-20H2,1-4H3,(H2,33,38)(H,34,35,41)
InChIKeyKFYPTYAFQCNYGV-UHFFFAOYSA-N
XLogP4.66
TPSA134.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (CID 86653483) is tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is CCCN(CC(N)=O)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is KFYPTYAFQCNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-5-14-37(20-27(33)38)30(40)25-17-24-13-12-23(18-26(24)34-28(19-25)35-31(41)42-32(2,3)4)21-8-10-22(11-9-21)29(39)36-15-6-7-16-36/h8-13,17-18H,5-7,14-16,19-20H2,1-4H3,(H2,33,38)(H,34,35,41).
What are the key properties of tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 573.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-2-oxoethyl)-propylcarbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 86653483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).