[(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene

C73H97N9O12 — CID 162219382

About [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene

[(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene (PubChem CID 162219382) has the molecular formula C73H97N9O12 and a molecular weight of 1292.63 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene
• PubChem CID: 162219382
• Molecular Formula: C73H97N9O12
• Molecular Weight: 1292.63 g/mol
• Exact Mass: 1291.73
• IUPAC Name: [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene
• SMILES: C=Cc1ccc2ccc([C@@H](C)NC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)[C@@H](/C=C/C)OC)C(C)C)N3)cc2c1.CO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H]1C.Cc1ccccc1
• InChI: InChI=1S/C35H48N4O6.C31H41N5O6.C7H8/c1-9-12-30(44-8)22(5)35(43)45-31(21(3)4)33(41)37-24(7)34(42)39-18-11-13-29(38-39)32(40)36-23(6)27-17-16-26-15-14-25(10-2)19-28(26)20-27;1-17(2)27-29(38)34-20(5)30(39)36-13-7-8-25(35-36)28(37)33-19(4)21-9-10-22-16-32-24(15-23(22)14-21)11-12-26(41-6)18(3)31(40)42-27;1-7-5-3-2-4-6-7/h9-10,12,14-17,19-24,29-31,38H,2,11,13,18H2,1,3-8H3,(H,36,40)(H,37,41);9-12,14-20,25-27,35H,7-8,13H2,1-6H3,(H,33,37)(H,34,38);2-6H,1H3/b12-9+;12-11+;/t22-,23-,24+,29+,30-,31+;18-,19-,20+,25+,26-,27+;/m11./s1
• InChIKey: ZTXLMYIUKAVYDV-WRSRSWGXSA-N
• XLogP: 9.11
• TPSA: 265.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1292.63
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene?

The IUPAC name of [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene (CID 162219382) is [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene?

The canonical SMILES for [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene is C=Cc1ccc2ccc([C@@H](C)NC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)[C@@H](/C=C/C)OC)C(C)C)N3)cc2c1.CO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H]1C.Cc1ccccc1.

What is the InChIKey of [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene?

The InChIKey is ZTXLMYIUKAVYDV-WRSRSWGXSA-N. The full InChI is InChI=1S/C35H48N4O6.C31H41N5O6.C7H8/c1-9-12-30(44-8)22(5)35(43)45-31(21(3)4)33(41)37-24(7)34(42)39-18-11-13-29(38-39)32(40)36-23(6)27-17-16-26-15-14-25(10-2)19-28(26)20-27;1-17(2)27-29(38)34-20(5)30(39)36-13-7-8-25(35-36)28(37)33-19(4)21-9-10-22-16-32-24(15-23(22)14-21)11-12-26(41-6)18(3)31(40)42-27;1-7-5-3-2-4-6-7/h9-10,12,14-17,19-24,29-31,38H,2,11,13,18H2,1,3-8H3,(H,36,40)(H,37,41);9-12,14-20,25-27,35H,7-8,13H2,1-6H3,(H,33,37)(H,34,38);2-6H,1H3/b12-9+;12-11+;/t22-,23-,24+,29+,30-,31+;18-,19-,20+,25+,26-,27+;/m11./s1.

What are the key properties of [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene?

[(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene has a molecular weight of 1292.63 g/mol, XLogP of 9.11, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[(3S)-3-[[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl]carbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (E,2R,3R)-3-methoxy-2-methylhex-4-enoate;(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone;toluene is sourced from PubChem (CID 162219382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).