[4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C87H107N11O26 — CID 174306516

About [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 174306516) has the molecular formula C87H107N11O26 and a molecular weight of 1722.86 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 174306516
• Molecular Formula: C87H107N11O26
• Molecular Weight: 1722.86 g/mol
• Exact Mass: 1721.74
• IUPAC Name: [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)NCC#Cc1cc(COc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2[C@H](O)N3C(=O)OCc2ccc(NC(=O)[C@H](C)NCC(=O)[C@@H](NC(=O)OCCOCCO)C(C)C)cc2)cc(COc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2[C@H](O)N3C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCCOCCOC)C(C)C)cc2)c1
• InChI: InChI=1S/C87H107N11O26/c1-13-26-118-83(108)88-24-14-15-58-36-59(48-121-72-41-65-63(39-70(72)114-11)79(104)95-44-52(6)34-67(95)81(106)97(65)86(111)123-46-56-16-20-61(21-17-56)91-76(101)54(8)89-43-69(100)74(50(2)3)93-84(109)119-32-30-116-27-25-99)38-60(37-58)49-122-73-42-66-64(40-71(73)115-12)80(105)96-45-53(7)35-68(96)82(107)98(66)87(112)124-47-57-18-22-62(23-19-57)92-77(102)55(9)90-78(103)75(51(4)5)94-85(110)120-33-31-117-29-28-113-10/h13,16-23,36-42,50-51,54-55,67-68,74-75,81-82,89,99,106-107H,1,6-7,24-35,43-49H2,2-5,8-12H3,(H,88,108)(H,90,103)(H,91,101)(H,92,102)(H,93,109)(H,94,110)/t54-,55-,67-,68-,74-,75-,81-,82-/m0/s1
• InChIKey: ZUUCFGDFWMNUMX-PVNNHCNQSA-N
• XLogP: 6.72
• TPSA: 456.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.86
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 174306516) is [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)NCC#Cc1cc(COc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2[C@H](O)N3C(=O)OCc2ccc(NC(=O)[C@H](C)NCC(=O)[C@@H](NC(=O)OCCOCCO)C(C)C)cc2)cc(COc2cc3c(cc2OC)C(=O)N2CC(=C)C[C@H]2[C@H](O)N3C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCCOCCOC)C(C)C)cc2)c1.

What is the InChIKey of [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ZUUCFGDFWMNUMX-PVNNHCNQSA-N. The full InChI is InChI=1S/C87H107N11O26/c1-13-26-118-83(108)88-24-14-15-58-36-59(48-121-72-41-65-63(39-70(72)114-11)79(104)95-44-52(6)34-67(95)81(106)97(65)86(111)123-46-56-16-20-61(21-17-56)91-76(101)54(8)89-43-69(100)74(50(2)3)93-84(109)119-32-30-116-27-25-99)38-60(37-58)49-122-73-42-66-64(40-71(73)115-12)80(105)96-45-53(7)35-68(96)82(107)98(66)87(112)124-47-57-18-22-62(23-19-57)92-77(102)55(9)90-78(103)75(51(4)5)94-85(110)120-33-31-117-29-28-113-10/h13,16-23,36-42,50-51,54-55,67-68,74-75,81-82,89,99,106-107H,1,6-7,24-35,43-49H2,2-5,8-12H3,(H,88,108)(H,90,103)(H,91,101)(H,92,102)(H,93,109)(H,94,110)/t54-,55-,67-,68-,74-,75-,81-,82-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1722.86 g/mol, XLogP of 6.72, 40 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(3S)-3-[2-(2-hydroxyethoxy)ethoxycarbonylamino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[[3-[[(6S,6aS)-6-hydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-(prop-2-enoxycarbonylamino)prop-1-ynyl]phenyl]methoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 174306516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).