[(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

C45H65N5O9 — CID 130215835

About [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

[(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (PubChem CID 130215835) has the molecular formula C45H65N5O9 and a molecular weight of 820.04 g/mol. Its IUPAC name is [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
• PubChem CID: 130215835
• Molecular Formula: C45H65N5O9
• Molecular Weight: 820.04 g/mol
• Exact Mass: 819.48
• IUPAC Name: [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
• SMILES: C=CCNC(=O)/C=C/C=C(\C)[C@H](C/C=C/C=C/[C@H](O)C(C)C(O)C(C=O)CCC(C)=O)OC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NC(=O)C(NC)C(C)C)N1
• InChI: InChI=1S/C45H65N5O9/c1-8-26-47-40(54)23-15-17-31(4)39(22-14-10-13-21-38(53)33(6)42(55)35(29-51)25-24-32(5)52)59-45(58)36-20-16-27-50(49-36)44(57)37(28-34-18-11-9-12-19-34)48-43(56)41(46-7)30(2)3/h8-15,17-19,21,23,29-30,33,35-39,41-42,46,49,53,55H,1,16,20,22,24-28H2,2-7H3,(H,47,54)(H,48,56)/b14-10+,21-13+,23-15+,31-17+/t33?,35?,36?,37?,38-,39-,41?,42?/m0/s1
• InChIKey: RPZBCPOAGQXYCS-LIHVHDRTSA-N
• XLogP: 3.21
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.04
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The IUPAC name of [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (CID 130215835) is [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.

What is the SMILES notation for [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The canonical SMILES for [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is C=CCNC(=O)/C=C/C=C(\C)[C@H](C/C=C/C=C/[C@H](O)C(C)C(O)C(C=O)CCC(C)=O)OC(=O)C1CCCN(C(=O)C(Cc2ccccc2)NC(=O)C(NC)C(C)C)N1.

What is the InChIKey of [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The InChIKey is RPZBCPOAGQXYCS-LIHVHDRTSA-N. The full InChI is InChI=1S/C45H65N5O9/c1-8-26-47-40(54)23-15-17-31(4)39(22-14-10-13-21-38(53)33(6)42(55)35(29-51)25-24-32(5)52)59-45(58)36-20-16-27-50(49-36)44(57)37(28-34-18-11-9-12-19-34)48-43(56)41(46-7)30(2)3/h8-15,17-19,21,23,29-30,33,35-39,41-42,46,49,53,55H,1,16,20,22,24-28H2,2-7H3,(H,47,54)(H,48,56)/b14-10+,21-13+,23-15+,31-17+/t33?,35?,36?,37?,38-,39-,41?,42?/m0/s1.

What are the key properties of [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

[(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate has a molecular weight of 820.04 g/mol, XLogP of 3.21, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 130215835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).