2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane

C153H210N42O30S7 — CID 158134753

About 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane

2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane (PubChem CID 158134753) has the molecular formula C153H210N42O30S7 and a molecular weight of 3342.10 g/mol. Its IUPAC name is 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane.

Molecular Properties

• Compound Name: 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane
• PubChem CID: 158134753
• Molecular Formula: C153H210N42O30S7
• Molecular Weight: 3342.10 g/mol
• Exact Mass: 3339.42
• IUPAC Name: 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane
• SMILES: CC(C)OCCO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.CCOC(=O)CO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.CCOCCO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.CO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4C5CC6CC4CC(O)(C6)C5)n3)ccc2OC1.CO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4C5CC6CC4CC(OC)(C6)C5)n3)ccc2OC1.NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](OCC(=O)O)CO3)nc1NC1CC1.NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](OCCO)CO3)nc1NC1CC1.S.S.S.S.S.S.S
• InChI: InChI=1S/C26H34N6O4.C25H32N6O4.C22H30N6O4.C21H26N6O5.C21H28N6O4.C19H22N6O5.C19H24N6O4.7H2S/c1-34-18-11-28-20-7-17(3-4-21(20)36-13-18)30-25-29-12-19(23(27)33)24(32-25)31-22-15-5-14-6-16(22)10-26(8-14,9-15)35-2;1-34-17-10-27-19-6-16(2-3-20(19)35-12-17)29-24-28-11-18(22(26)32)23(31-24)30-21-14-4-13-5-15(21)9-25(33,7-13)8-14;1-13(2)30-7-8-31-16-10-24-18-9-15(5-6-19(18)32-12-16)27-22-25-11-17(20(23)29)21(28-22)26-14-3-4-14;1-2-30-18(28)11-31-14-8-23-16-7-13(5-6-17(16)32-10-14)26-21-24-9-15(19(22)29)20(27-21)25-12-3-4-12;1-2-29-7-8-30-15-10-23-17-9-14(5-6-18(17)31-12-15)26-21-24-11-16(19(22)28)20(27-21)25-13-3-4-13;20-17(28)13-7-22-19(25-18(13)23-10-1-2-10)24-11-3-4-15-14(5-11)21-6-12(8-30-15)29-9-16(26)27;20-17(27)14-9-22-19(25-18(14)23-11-1-2-11)24-12-3-4-16-15(7-12)21-8-13(10-29-16)28-6-5-26;;;;;;;/h3-4,7,12,14-16,18,22,28H,5-6,8-11,13H2,1-2H3,(H2,27,33)(H2,29,30,31,32);2-3,6,11,13-15,17,21,27,33H,4-5,7-10,12H2,1H3,(H2,26,32)(H2,28,29,30,31);5-6,9,11,13-14,16,24H,3-4,7-8,10,12H2,1-2H3,(H2,23,29)(H2,25,26,27,28);5-7,9,12,14,23H,2-4,8,10-11H2,1H3,(H2,22,29)(H2,24,25,26,27);5-6,9,11,13,15,23H,2-4,7-8,10,12H2,1H3,(H2,22,28)(H2,24,25,26,27);3-5,7,10,12,21H,1-2,6,8-9H2,(H2,20,28)(H,26,27)(H2,22,23,24,25);3-4,7,9,11,13,21,26H,1-2,5-6,8,10H2,(H2,20,27)(H2,22,23,24,25);7*1H2/t14?,15?,16?,18-,22?,26?;13?,14?,15?,17-,21?,25?;16-;14-;15-;12-;13-;;;;;;;/m0000000......./s1
• InChIKey: FTFDJLBCSVSXNT-WLNNZTHPSA-N
• XLogP: 14.94
• TPSA: 995.69 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 64
• Rotatable Bonds: 58
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3342.10
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The IUPAC name of 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane (CID 158134753) is 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane.

What is the SMILES notation for 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The canonical SMILES for 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane is CC(C)OCCO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.CCOC(=O)CO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.CCOCCO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1.CO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4C5CC6CC4CC(O)(C6)C5)n3)ccc2OC1.CO[C@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4C5CC6CC4CC(OC)(C6)C5)n3)ccc2OC1.NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](OCC(=O)O)CO3)nc1NC1CC1.NC(=O)c1cnc(Nc2ccc3c(c2)NC[C@H](OCCO)CO3)nc1NC1CC1.S.S.S.S.S.S.S.

What is the InChIKey of 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

The InChIKey is FTFDJLBCSVSXNT-WLNNZTHPSA-N. The full InChI is InChI=1S/C26H34N6O4.C25H32N6O4.C22H30N6O4.C21H26N6O5.C21H28N6O4.C19H22N6O5.C19H24N6O4.7H2S/c1-34-18-11-28-20-7-17(3-4-21(20)36-13-18)30-25-29-12-19(23(27)33)24(32-25)31-22-15-5-14-6-16(22)10-26(8-14,9-15)35-2;1-34-17-10-27-19-6-16(2-3-20(19)35-12-17)29-24-28-11-18(22(26)32)23(31-24)30-21-14-4-13-5-15(21)9-25(33,7-13)8-14;1-13(2)30-7-8-31-16-10-24-18-9-15(5-6-19(18)32-12-16)27-22-25-11-17(20(23)29)21(28-22)26-14-3-4-14;1-2-30-18(28)11-31-14-8-23-16-7-13(5-6-17(16)32-10-14)26-21-24-9-15(19(22)29)20(27-21)25-12-3-4-12;1-2-29-7-8-30-15-10-23-17-9-14(5-6-18(17)31-12-15)26-21-24-11-16(19(22)28)20(27-21)25-13-3-4-13;20-17(28)13-7-22-19(25-18(13)23-10-1-2-10)24-11-3-4-15-14(5-11)21-6-12(8-30-15)29-9-16(26)27;20-17(27)14-9-22-19(25-18(14)23-11-1-2-11)24-12-3-4-16-15(7-12)21-8-13(10-29-16)28-6-5-26;;;;;;;/h3-4,7,12,14-16,18,22,28H,5-6,8-11,13H2,1-2H3,(H2,27,33)(H2,29,30,31,32);2-3,6,11,13-15,17,21,27,33H,4-5,7-10,12H2,1H3,(H2,26,32)(H2,28,29,30,31);5-6,9,11,13-14,16,24H,3-4,7-8,10,12H2,1-2H3,(H2,23,29)(H2,25,26,27,28);5-7,9,12,14,23H,2-4,8,10-11H2,1H3,(H2,22,29)(H2,24,25,26,27);5-6,9,11,13,15,23H,2-4,7-8,10,12H2,1H3,(H2,22,28)(H2,24,25,26,27);3-5,7,10,12,21H,1-2,6,8-9H2,(H2,20,28)(H,26,27)(H2,22,23,24,25);3-4,7,9,11,13,21,26H,1-2,5-6,8,10H2,(H2,20,27)(H2,22,23,24,25);7*1H2/t14?,15?,16?,18-,22?,26?;13?,14?,15?,17-,21?,25?;16-;14-;15-;12-;13-;;;;;;;/m0000000......./s1.

What are the key properties of 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane?

2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane has a molecular weight of 3342.10 g/mol, XLogP of 14.94, 58 rotatable bonds, 31 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetic acid;4-(cyclopropylamino)-2-[[(3S)-3-(2-ethoxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-hydroxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-(cyclopropylamino)-2-[[(3S)-3-(2-propan-2-yloxyethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;ethyl 2-[[(3S)-7-[[5-carbamoyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]oxy]acetate;4-[(5-hydroxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;4-[(5-methoxy-2-adamantyl)amino]-2-[[(3S)-3-methoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-yl]amino]pyrimidine-5-carboxamide;sulfane is sourced from PubChem (CID 158134753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).