(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide

C62H84ClN13O15 — CID 155088057

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide (PubChem CID 155088057) has the molecular formula C62H84ClN13O15 and a molecular weight of 1286.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide
• PubChem CID: 155088057
• Molecular Formula: C62H84ClN13O15
• Molecular Weight: 1286.88 g/mol
• Exact Mass: 1285.59
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide
• SMILES: COC1(c2ccc(/C=C/C#N)c(OCc3ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)N4CCOCC4)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3
• InChI: InChI=1S/C62H84ClN13O15/c1-35(2)23-47(72-55(81)45(8-4-5-17-64)70-58(84)49(31-77)74-59(85)50(32-78)73-57(83)48(29-43-30-67-34-68-43)75-60(86)76-19-21-88-22-20-76)56(82)71-46(15-16-51(66)79)54(80)69-42-12-9-36(10-13-42)33-89-53-39(7-6-18-65)11-14-44(52(53)63)62(87-3)61(90-91-62)40-25-37-24-38(27-40)28-41(61)26-37/h6-7,9-14,30,34-35,37-38,40-41,45-50,77-78H,4-5,8,15-17,19-29,31-33,64H2,1-3H3,(H2,66,79)(H,67,68)(H,69,80)(H,70,84)(H,71,82)(H,72,81)(H,73,83)(H,74,85)(H,75,86)/b7-6+/t37?,38?,40?,41?,45-,46-,47-,48-,49-,50-,61?,62?/m0/s1
• InChIKey: OMFFWHYBCQLLMZ-KNRMCGNPSA-N
• XLogP: 1.58
• TPSA: 415.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.88
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide (CID 155088057) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide is COC1(c2ccc(/C=C/C#N)c(OCc3ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)N4CCOCC4)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide?

The InChIKey is OMFFWHYBCQLLMZ-KNRMCGNPSA-N. The full InChI is InChI=1S/C62H84ClN13O15/c1-35(2)23-47(72-55(81)45(8-4-5-17-64)70-58(84)49(31-77)74-59(85)50(32-78)73-57(83)48(29-43-30-67-34-68-43)75-60(86)76-19-21-88-22-20-76)56(82)71-46(15-16-51(66)79)54(80)69-42-12-9-36(10-13-42)33-89-53-39(7-6-18-65)11-14-44(52(53)63)62(87-3)61(90-91-62)40-25-37-24-38(27-40)28-41(61)26-37/h6-7,9-14,30,34-35,37-38,40-41,45-50,77-78H,4-5,8,15-17,19-29,31-33,64H2,1-3H3,(H2,66,79)(H,67,68)(H,69,80)(H,70,84)(H,71,82)(H,72,81)(H,73,83)(H,74,85)(H,75,86)/b7-6+/t37?,38?,40?,41?,45-,46-,47-,48-,49-,50-,61?,62?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide has a molecular weight of 1286.88 g/mol, XLogP of 1.58, 32 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[[2-chloro-6-[(E)-2-cyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]phenyl]pentanediamide is sourced from PubChem (CID 155088057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).