2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane

C101H138N14O14 — CID 160925625

IUPAC2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane
SMILESC.C.C.CC(C)(C)OC(=O)CCc1ccccc1N.CCCN(CC1CC1)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CC1CC1)C(=O)C1=Cc2ccc(C3=NCc4ccccc4N3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccccc3CNC(=O)OC(C)(C)C)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H47N5O6.C26H29N5O.C24H31N3O5.C13H19NO2.3CH4/c1-9-17-40(18-10-2)31(42)26-19-23-15-16-24(20-28(23)37-29(21-26)39-33(44)46-35(6,7)8)30(41)38-27-14-12-11-13-25(27)22-36-32(43)45-34(3,4)5;1-2-11-31(16-17-7-8-17)26(32)21-12-18-9-10-19(13-23(18)29-24(27)14-21)25-28-15-20-5-3-4-6-22(20)30-25;1-5-10-27(14-15-6-7-15)21(28)18-11-16-8-9-17(22(29)30)12-19(16)25-20(13-18)26-23(31)32-24(2,3)4;1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;;;/h11-16,19-20H,9-10,17-18,21-22H2,1-8H3,(H,36,43)(H,38,41)(H,37,39,44);3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H2,27,29)(H,28,30);8-9,11-12,15H,5-7,10,13-14H2,1-4H3,(H,29,30)(H,25,26,31);4-7H,8-9,14H2,1-3H3;3*1H4
InChIKeySSPHJDIMGYVZST-UHFFFAOYSA-N
MW1772.30 g/mol
LogP20.26
Rot. Bonds24

About 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane

2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane (PubChem CID 160925625) has the molecular formula C101H138N14O14 and a molecular weight of 1772.30 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane
PubChem CID160925625
Molecular FormulaC101H138N14O14
Molecular Weight1772.30 g/mol
Exact Mass1771.05
IUPAC Name2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane
SMILESC.C.C.CC(C)(C)OC(=O)CCc1ccccc1N.CCCN(CC1CC1)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CC1CC1)C(=O)C1=Cc2ccc(C3=NCc4ccccc4N3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccccc3CNC(=O)OC(C)(C)C)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H47N5O6.C26H29N5O.C24H31N3O5.C13H19NO2.3CH4/c1-9-17-40(18-10-2)31(42)26-19-23-15-16-24(20-28(23)37-29(21-26)39-33(44)46-35(6,7)8)30(41)38-27-14-12-11-13-25(27)22-36-32(43)45-34(3,4)5;1-2-11-31(16-17-7-8-17)26(32)21-12-18-9-10-19(13-23(18)29-24(27)14-21)25-28-15-20-5-3-4-6-22(20)30-25;1-5-10-27(14-15-6-7-15)21(28)18-11-16-8-9-17(22(29)30)12-19(16)25-20(13-18)26-23(31)32-24(2,3)4;1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;;;/h11-16,19-20H,9-10,17-18,21-22H2,1-8H3,(H,36,43)(H,38,41)(H,37,39,44);3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H2,27,29)(H,28,30);8-9,11-12,15H,5-7,10,13-14H2,1-4H3,(H,29,30)(H,25,26,31);4-7H,8-9,14H2,1-3H3;3*1H4
InChIKeySSPHJDIMGYVZST-UHFFFAOYSA-N
XLogP20.26
TPSA382.13 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001772.30
LogP ≤ 520.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane (CID 160925625) is 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane is C.C.C.CC(C)(C)OC(=O)CCc1ccccc1N.CCCN(CC1CC1)C(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CCCN(CC1CC1)C(=O)C1=Cc2ccc(C3=NCc4ccccc4N3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccccc3CNC(=O)OC(C)(C)C)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
The InChIKey is SSPHJDIMGYVZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O6.C26H29N5O.C24H31N3O5.C13H19NO2.3CH4/c1-9-17-40(18-10-2)31(42)26-19-23-15-16-24(20-28(23)37-29(21-26)39-33(44)46-35(6,7)8)30(41)38-27-14-12-11-13-25(27)22-36-32(43)45-34(3,4)5;1-2-11-31(16-17-7-8-17)26(32)21-12-18-9-10-19(13-23(18)29-24(27)14-21)25-28-15-20-5-3-4-6-22(20)30-25;1-5-10-27(14-15-6-7-15)21(28)18-11-16-8-9-17(22(29)30)12-19(16)25-20(13-18)26-23(31)32-24(2,3)4;1-13(2,3)16-12(15)9-8-10-6-4-5-7-11(10)14;;;/h11-16,19-20H,9-10,17-18,21-22H2,1-8H3,(H,36,43)(H,38,41)(H,37,39,44);3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H2,27,29)(H,28,30);8-9,11-12,15H,5-7,10,13-14H2,1-4H3,(H,29,30)(H,25,26,31);4-7H,8-9,14H2,1-3H3;3*1H4.
What are the key properties of 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane?
2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane has a molecular weight of 1772.30 g/mol, XLogP of 20.26, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-8-(1,4-dihydroquinazolin-2-yl)-N-propyl-3H-1-benzazepine-4-carboxamide;tert-butyl 3-(2-aminophenyl)propanoate;tert-butyl N-[[2-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]phenyl]methyl]carbamate;4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;methane is sourced from PubChem (CID 160925625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).