benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid

C65H76N6O10 — CID 163441310

IUPACbenzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H41N3O5.C29H35N3O5/c1-6-19-39(20-7-2)33(40)30-21-29-18-17-28(22-31(29)37-32(23-30)38-35(42)44-36(3,4)5)26-13-15-27(16-14-26)34(41)43-24-25-11-9-8-10-12-25;1-6-14-32(15-7-2)26(33)23-16-22-13-12-21(19-8-10-20(11-9-19)27(34)35)17-24(22)30-25(18-23)31-28(36)37-29(3,4)5/h8-18,21-22H,6-7,19-20,23-24H2,1-5H3,(H,37,38,42);8-13,16-17H,6-7,14-15,18H2,1-5H3,(H,34,35)(H,30,31,36)
InChIKeyAYTVYJCVXBPIGU-UHFFFAOYSA-N
MW1101.36 g/mol
LogP13.74
Rot. Bonds16

About benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid

benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid (PubChem CID 163441310) has the molecular formula C65H76N6O10 and a molecular weight of 1101.36 g/mol. Its IUPAC name is benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid.

Molecular Properties

Compound Namebenzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
PubChem CID163441310
Molecular FormulaC65H76N6O10
Molecular Weight1101.36 g/mol
Exact Mass1100.56
IUPAC Namebenzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C36H41N3O5.C29H35N3O5/c1-6-19-39(20-7-2)33(40)30-21-29-18-17-28(22-31(29)37-32(23-30)38-35(42)44-36(3,4)5)26-13-15-27(16-14-26)34(41)43-24-25-11-9-8-10-12-25;1-6-14-32(15-7-2)26(33)23-16-22-13-12-21(19-8-10-20(11-9-19)27(34)35)17-24(22)30-25(18-23)31-28(36)37-29(3,4)5/h8-18,21-22H,6-7,19-20,23-24H2,1-5H3,(H,37,38,42);8-13,16-17H,6-7,14-15,18H2,1-5H3,(H,34,35)(H,30,31,36)
InChIKeyAYTVYJCVXBPIGU-UHFFFAOYSA-N
XLogP13.74
TPSA205.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.36
LogP ≤ 513.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
The IUPAC name of benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid (CID 163441310) is benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid.
What is the SMILES notation for benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
The canonical SMILES for benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
The InChIKey is AYTVYJCVXBPIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5.C29H35N3O5/c1-6-19-39(20-7-2)33(40)30-21-29-18-17-28(22-31(29)37-32(23-30)38-35(42)44-36(3,4)5)26-13-15-27(16-14-26)34(41)43-24-25-11-9-8-10-12-25;1-6-14-32(15-7-2)26(33)23-16-22-13-12-21(19-8-10-20(11-9-19)27(34)35)17-24(22)30-25(18-23)31-28(36)37-29(3,4)5/h8-18,21-22H,6-7,19-20,23-24H2,1-5H3,(H,37,38,42);8-13,16-17H,6-7,14-15,18H2,1-5H3,(H,34,35)(H,30,31,36).
What are the key properties of benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid?
benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid has a molecular weight of 1101.36 g/mol, XLogP of 13.74, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoate;4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid is sourced from PubChem (CID 163441310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).