methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate

C63H74Cl2N6O11 — CID 156834856

About methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate

methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate (PubChem CID 156834856) has the molecular formula C63H74Cl2N6O11 and a molecular weight of 1162.22 g/mol. Its IUPAC name is methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate
• PubChem CID: 156834856
• Molecular Formula: C63H74Cl2N6O11
• Molecular Weight: 1162.22 g/mol
• Exact Mass: 1160.48
• IUPAC Name: methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C(NC(C)=O)=C2Cc3ccccc3C2)cc1
• InChI: InChI=1S/C63H74Cl2N6O11/c1-36(2)26-52(70-58(74)51(12-8-9-25-66)69-60(76)53(32-38-13-19-48(64)20-14-38)71-61(77)56(67-37(3)72)45-33-43-10-6-7-11-44(43)34-45)59(75)68-49-21-15-39(16-22-49)35-80-57-42(18-24-54(73)78-4)17-23-50(55(57)65)63(79-5)62(81-82-63)46-28-40-27-41(30-46)31-47(62)29-40/h6-7,10-11,13-24,36,40-41,46-47,51-53H,8-9,12,25-35,66H2,1-5H3,(H,67,72)(H,68,75)(H,69,76)(H,70,74)(H,71,77)/b24-18+/t40?,41?,46?,47?,51-,52-,53-,62?,63?/m0/s1
• InChIKey: NDIWYLHOEUEJGI-ATFJYFNPSA-N
• XLogP: 8.71
• TPSA: 234.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1162.22
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate (CID 156834856) is methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C(NC(C)=O)=C2Cc3ccccc3C2)cc1.

What is the InChIKey of methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate?

The InChIKey is NDIWYLHOEUEJGI-ATFJYFNPSA-N. The full InChI is InChI=1S/C63H74Cl2N6O11/c1-36(2)26-52(70-58(74)51(12-8-9-25-66)69-60(76)53(32-38-13-19-48(64)20-14-38)71-61(77)56(67-37(3)72)45-33-43-10-6-7-11-44(43)34-45)59(75)68-49-21-15-39(16-22-49)35-80-57-42(18-24-54(73)78-4)17-23-50(55(57)65)63(79-5)62(81-82-63)46-28-40-27-41(30-46)31-47(62)29-40/h6-7,10-11,13-24,36,40-41,46-47,51-53H,8-9,12,25-35,66H2,1-5H3,(H,67,72)(H,68,75)(H,69,76)(H,70,74)(H,71,77)/b24-18+/t40?,41?,46?,47?,51-,52-,53-,62?,63?/m0/s1.

What are the key properties of methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate?

methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate has a molecular weight of 1162.22 g/mol, XLogP of 8.71, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-acetamido-2-(1,3-dihydroinden-2-ylidene)acetyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxy]-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 156834856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).