[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate

C51H74ClN9O15 — CID 144648076

About [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate

[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate (PubChem CID 144648076) has the molecular formula C51H74ClN9O15 and a molecular weight of 1088.65 g/mol. Its IUPAC name is [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate
• PubChem CID: 144648076
• Molecular Formula: C51H74ClN9O15
• Molecular Weight: 1088.65 g/mol
• Exact Mass: 1087.50
• IUPAC Name: [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate
• SMILES: CNC(=O)CC(OC(=O)C(C)N(C)C(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)NCCCCCCN1C(=O)C=CC1=O)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1
• InChI: InChI=1S/C51H74ClN9O15/c1-30(25-33-18-19-34(52)36(26-33)72-7)15-13-17-38(73-8)51(71)28-37(74-49(70)59-51)31(2)44-50(4,76-44)39(27-40(62)54-5)75-46(67)32(3)60(6)48(69)57-29-41(63)58-35(16-14-23-56-47(53)68)45(66)55-22-11-9-10-12-24-61-42(64)20-21-43(61)65/h13,15,17-21,26,31-32,35,37-39,44,71H,9-12,14,16,22-25,27-29H2,1-8H3,(H,54,62)(H,55,66)(H,57,69)(H,58,63)(H,59,70)(H3,53,56,68)/b17-13+,30-15+
• InChIKey: KLWHUNNOSXASBG-HVUZTPOOSA-N
• XLogP: 2.00
• TPSA: 327.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.65
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate?

The IUPAC name of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate (CID 144648076) is [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate.

What is the SMILES notation for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate?

The canonical SMILES for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate is CNC(=O)CC(OC(=O)C(C)N(C)C(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)NCCCCCCN1C(=O)C=CC1=O)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1.

What is the InChIKey of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate?

The InChIKey is KLWHUNNOSXASBG-HVUZTPOOSA-N. The full InChI is InChI=1S/C51H74ClN9O15/c1-30(25-33-18-19-34(52)36(26-33)72-7)15-13-17-38(73-8)51(71)28-37(74-49(70)59-51)31(2)44-50(4,76-44)39(27-40(62)54-5)75-46(67)32(3)60(6)48(69)57-29-41(63)58-35(16-14-23-56-47(53)68)45(66)55-22-11-9-10-12-24-61-42(64)20-21-43(61)65/h13,15,17-21,26,31-32,35,37-39,44,71H,9-12,14,16,22-25,27-29H2,1-8H3,(H,54,62)(H,55,66)(H,57,69)(H,58,63)(H,59,70)(H3,53,56,68)/b17-13+,30-15+.

What are the key properties of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate?

[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate has a molecular weight of 1088.65 g/mol, XLogP of 2.00, 30 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate is sourced from PubChem (CID 144648076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).