(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

C67H76N10O10 — CID 158909941

About (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 158909941) has the molecular formula C67H76N10O10 and a molecular weight of 1181.40 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 158909941
• Molecular Formula: C67H76N10O10
• Molecular Weight: 1181.40 g/mol
• Exact Mass: 1180.57
• IUPAC Name: (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C/C=C/C)N3)ccc2cn1.C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
• InChI: InChI=1S/C35H41N5O5.C32H35N5O5/c1-5-7-15-32(41)38-31(19-25-12-9-8-10-13-25)33(42)37-23(3)34(43)40-18-11-14-30(39-40)35(44)45-24(4)26-16-17-27-22-36-29(6-2)21-28(27)20-26;1-20-31(40)37-15-7-11-27(36-37)32(41)42-21(2)23-13-14-24-19-33-26(18-25(24)17-23)10-6-12-29(38)35-28(30(39)34-20)16-22-8-4-3-5-9-22/h5-10,12-13,16-17,20-24,30-31,39H,2,11,14-15,18-19H2,1,3-4H3,(H,37,42)(H,38,41);3-6,8-10,13-14,17-21,27-28,36H,7,11-12,15-16H2,1-2H3,(H,34,39)(H,35,38)/b7-5+;10-6+/t23-,24+,30-,31-;20-,21+,27-,28-/m00/s1
• InChIKey: JGNCOJBLJWKQKJ-XYOWPGOHSA-N
• XLogP: 7.16
• TPSA: 259.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1181.40
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 158909941) is (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is C=Cc1cc2cc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC(=O)C/C=C/C)N3)ccc2cn1.C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.

What is the InChIKey of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is JGNCOJBLJWKQKJ-XYOWPGOHSA-N. The full InChI is InChI=1S/C35H41N5O5.C32H35N5O5/c1-5-7-15-32(41)38-31(19-25-12-9-8-10-13-25)33(42)37-23(3)34(43)40-18-11-14-30(39-40)35(44)45-24(4)26-16-17-27-22-36-29(6-2)21-28(27)20-26;1-20-31(40)37-15-7-11-27(36-37)32(41)42-21(2)23-13-14-24-19-33-26(18-25(24)17-23)10-6-12-29(38)35-28(30(39)34-20)16-22-8-4-3-5-9-22/h5-10,12-13,16-17,20-24,30-31,39H,2,11,14-15,18-19H2,1,3-4H3,(H,37,42)(H,38,41);3-6,8-10,13-14,17-21,27-28,36H,7,11-12,15-16H2,1-2H3,(H,34,39)(H,35,38)/b7-5+;10-6+/t23-,24+,30-,31-;20-,21+,27-,28-/m00/s1.

What are the key properties of (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

(2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1181.40 g/mol, XLogP of 7.16, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-14-benzyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-pent-3-enoyl]amino]-3-phenylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 158909941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).