[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C55H79BrClN7O18S — CID 145262290

About [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 145262290) has the molecular formula C55H79BrClN7O18S and a molecular weight of 1273.69 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 145262290
• Molecular Formula: C55H79BrClN7O18S
• Molecular Weight: 1273.69 g/mol
• Exact Mass: 1271.41
• IUPAC Name: [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: C=CC(=O)NCC(CNC(=O)CBr)OCC(=O)NCCOCCOCCN1C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@](O)([C@@H](/C=C/C=C(\C)Cc3cc(NC)c(Cl)c(OC)c3)OC)NC(=O)O2)C1=O
• InChI: InChI=1S/C55H79BrClN7O18S/c1-10-44(66)60-30-37(31-61-45(67)29-56)79-32-46(68)59-16-19-77-21-22-78-20-17-64-48(70)27-41(51(64)71)83-23-15-47(69)63(7)35(4)52(72)81-42(14-18-65)54(5)50(82-54)34(3)40-28-55(74,62-53(73)80-40)43(76-9)13-11-12-33(2)24-36-25-38(58-6)49(57)39(26-36)75-8/h10-13,18,25-26,34-35,37,40-43,50,58,74H,1,14-17,19-24,27-32H2,2-9H3,(H,59,68)(H,60,66)(H,61,67)(H,62,73)/b13-11+,33-12+/t34-,35+,37?,40+,41?,42+,43-,50+,54+,55+/m1/s1
• InChIKey: WANKYHCTLSMQFO-LADWSPDLSA-N
• XLogP: 2.38
• TPSA: 317.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.69
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 145262290) is [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is C=CC(=O)NCC(CNC(=O)CBr)OCC(=O)NCCOCCOCCN1C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@](O)([C@@H](/C=C/C=C(\C)Cc3cc(NC)c(Cl)c(OC)c3)OC)NC(=O)O2)C1=O.

What is the InChIKey of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is WANKYHCTLSMQFO-LADWSPDLSA-N. The full InChI is InChI=1S/C55H79BrClN7O18S/c1-10-44(66)60-30-37(31-61-45(67)29-56)79-32-46(68)59-16-19-77-21-22-78-20-17-64-48(70)27-41(51(64)71)83-23-15-47(69)63(7)35(4)52(72)81-42(14-18-65)54(5)50(82-54)34(3)40-28-55(74,62-53(73)80-40)43(76-9)13-11-12-33(2)24-36-25-38(58-6)49(57)39(26-36)75-8/h10-13,18,25-26,34-35,37,40-43,50,58,74H,1,14-17,19-24,27-32H2,2-9H3,(H,59,68)(H,60,66)(H,61,67)(H,62,73)/b13-11+,33-12+/t34-,35+,37?,40+,41?,42+,43-,50+,54+,55+/m1/s1.

What are the key properties of [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 1273.69 g/mol, XLogP of 2.38, 38 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 145262290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).