(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine

C108H126Br4N24O21 — CID 159710315

About (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine

(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine (PubChem CID 159710315) has the molecular formula C108H126Br4N24O21 and a molecular weight of 2415.96 g/mol. Its IUPAC name is (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine.

Molecular Properties

• Compound Name: (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine
• PubChem CID: 159710315
• Molecular Formula: C108H126Br4N24O21
• Molecular Weight: 2415.96 g/mol
• Exact Mass: 2410.63
• IUPAC Name: (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine
• SMILES: C=CCCN.C=CCCNC(=O)c1cc(C(C)=O)nn1CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2COCC=C)C[C@@]2(C)C[C@@H]12.C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)O.CC(=O)c1cc2n(n1)CC(=O)N1[C@@H](C[C@@]3(C)C[C@@H]13)C(=O)Nc1nc(Br)ccc1COC/C=C/CCNC2=O.CC(=O)c1cc2n(n1)CC(=O)N1[C@@H](C[C@@]3(C)C[C@@H]13)C(=O)Nc1nc(Br)ccc1COC/C=C\CCNC2=O
• InChI: InChI=1S/C28H33BrN6O5.2C26H29BrN6O5.C24H26BrN5O6.C4H9N/c1-5-7-10-30-26(38)20-12-19(17(3)36)33-34(20)15-24(37)35-21(13-28(4)14-22(28)35)27(39)32-25-18(16-40-11-6-2)8-9-23(29)31-25;2*1-15(34)17-10-18-24(36)28-8-4-3-5-9-38-14-16-6-7-21(27)29-23(16)30-25(37)19-11-26(2)12-20(26)33(19)22(35)13-32(18)31-17;1-4-7-36-12-14-5-6-19(25)26-21(14)27-22(33)17-9-24(3)10-18(24)30(17)20(32)11-29-16(23(34)35)8-15(28-29)13(2)31;1-2-3-4-5/h5-6,8-9,12,21-22H,1-2,7,10-11,13-16H2,3-4H3,(H,30,38)(H,31,32,39);2*3,5-7,10,19-20H,4,8-9,11-14H2,1-2H3,(H,28,36)(H,29,30,37);4-6,8,17-18H,1,7,9-12H2,2-3H3,(H,34,35)(H,26,27,33);2H,1,3-5H2/b;5-3+;5-3-;;/t21-,22+,28-;2*19-,20+,26-;17-,18+,24-;/m0000./s1
• InChIKey: MYTGKDOVGDOUEX-PDQJTEIBSA-N
• XLogP: 11.39
• TPSA: 576.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2415.96
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine?

The IUPAC name of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine (CID 159710315) is (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine.

What is the SMILES notation for (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine?

The canonical SMILES for (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine is C=CCCN.C=CCCNC(=O)c1cc(C(C)=O)nn1CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2COCC=C)C[C@@]2(C)C[C@@H]12.C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)cc1C(=O)O.CC(=O)c1cc2n(n1)CC(=O)N1[C@@H](C[C@@]3(C)C[C@@H]13)C(=O)Nc1nc(Br)ccc1COC/C=C/CCNC2=O.CC(=O)c1cc2n(n1)CC(=O)N1[C@@H](C[C@@]3(C)C[C@@H]13)C(=O)Nc1nc(Br)ccc1COC/C=C\CCNC2=O.

What is the InChIKey of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine?

The InChIKey is MYTGKDOVGDOUEX-PDQJTEIBSA-N. The full InChI is InChI=1S/C28H33BrN6O5.2C26H29BrN6O5.C24H26BrN5O6.C4H9N/c1-5-7-10-30-26(38)20-12-19(17(3)36)33-34(20)15-24(37)35-21(13-28(4)14-22(28)35)27(39)32-25-18(16-40-11-6-2)8-9-23(29)31-25;2*1-15(34)17-10-18-24(36)28-8-4-3-5-9-38-14-16-6-7-21(27)29-23(16)30-25(37)19-11-26(2)12-20(26)33(19)22(35)13-32(18)31-17;1-4-7-36-12-14-5-6-19(25)26-21(14)27-22(33)17-9-24(3)10-18(24)30(17)20(32)11-29-16(23(34)35)8-15(28-29)13(2)31;1-2-3-4-5/h5-6,8-9,12,21-22H,1-2,7,10-11,13-16H2,3-4H3,(H,30,38)(H,31,32,39);2*3,5-7,10,19-20H,4,8-9,11-14H2,1-2H3,(H,28,36)(H,29,30,37);4-6,8,17-18H,1,7,9-12H2,2-3H3,(H,34,35)(H,26,27,33);2H,1,3-5H2/b;5-3+;5-3-;;/t21-,22+,28-;2*19-,20+,26-;17-,18+,24-;/m0000./s1.

What are the key properties of (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine?

(4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine has a molecular weight of 2415.96 g/mol, XLogP of 11.39, 27 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,8R,21E)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;(4S,6R,8R,21Z)-14-acetyl-29-bromo-6-methyl-24-oxa-2,9,12,13,18,30-hexazapentacyclo[24.4.0.04,9.06,8.012,16]triaconta-1(26),13,15,21,27,29-hexaene-3,10,17-trione;3-acetyl-1-[2-[(1R,3S,5R)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazole-5-carboxylic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(but-3-enylcarbamoyl)pyrazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;but-3-en-1-amine is sourced from PubChem (CID 159710315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).