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]propylcarbamic acid

C34H42F3N9O6 — CID 155385870

IUPAC3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid
SMILESCCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)C(F)(F)F)CC4)nc3)cc2N=C(N)C1
InChIInChI=1S/C34H42F3N9O6/c1-2-13-46(14-3-10-41-33(51)52)31(49)24-17-22-4-5-23(18-26(22)44-27(38)19-24)30(48)43-25-6-7-28(42-20-25)45-15-8-21(9-16-45)29(47)39-11-12-40-32(50)34(35,36)37/h4-7,17-18,20-21,41H,2-3,8-16,19H2,1H3,(H2,38,44)(H,39,47)(H,40,50)(H,43,48)(H,51,52)
InChIKeyMUSQOGIJJNKQCL-UHFFFAOYSA-N
MW729.76 g/mol
LogP3.02
Rot. Bonds14

About 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]propylcarbamic acid

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]propylcarbamic acid (PubChem CID 155385870) has the molecular formula C34H42F3N9O6 and a molecular weight of 729.76 g/mol. Its IUPAC name is 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]propylcarbamic acid.

Molecular Properties

Compound Name3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid
PubChem CID155385870
Molecular FormulaC34H42F3N9O6
Molecular Weight729.76 g/mol
Exact Mass729.32
IUPAC Name3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid
SMILESCCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)C(F)(F)F)CC4)nc3)cc2N=C(N)C1
InChIInChI=1S/C34H42F3N9O6/c1-2-13-46(14-3-10-41-33(51)52)31(49)24-17-22-4-5-23(18-26(22)44-27(38)19-24)30(48)43-25-6-7-28(42-20-25)45-15-8-21(9-16-45)29(47)39-11-12-40-32(50)34(35,36)37/h4-7,17-18,20-21,41H,2-3,8-16,19H2,1H3,(H2,38,44)(H,39,47)(H,40,50)(H,43,48)(H,51,52)
InChIKeyMUSQOGIJJNKQCL-UHFFFAOYSA-N
XLogP3.02
TPSA211.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.76
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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]propylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]propylcarbamic acid?
The IUPAC name of 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]propylcarbamic acid (CID 155385870) is 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]propylcarbamic acid.
What is the SMILES notation for 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]propylcarbamic acid?
The canonical SMILES for 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]propylcarbamic acid is CCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCNC(=O)C(F)(F)F)CC4)nc3)cc2N=C(N)C1.
What is the InChIKey of 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]propylcarbamic acid?
The InChIKey is MUSQOGIJJNKQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N9O6/c1-2-13-46(14-3-10-41-33(51)52)31(49)24-17-22-4-5-23(18-26(22)44-27(38)19-24)30(48)43-25-6-7-28(42-20-25)45-15-8-21(9-16-45)29(47)39-11-12-40-32(50)34(35,36)37/h4-7,17-18,20-21,41H,2-3,8-16,19H2,1H3,(H2,38,44)(H,39,47)(H,40,50)(H,43,48)(H,51,52).
What are the key properties of 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]propylcarbamic acid?
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]propylcarbamic acid has a molecular weight of 729.76 g/mol, XLogP of 3.02, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propylcarbamic acid is sourced from PubChem (CID 155385870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).