prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C59H71N7O16 — CID 118183229

About prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 118183229) has the molecular formula C59H71N7O16 and a molecular weight of 1134.25 g/mol. Its IUPAC name is prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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: prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 118183229
• Molecular Formula: C59H71N7O16
• Molecular Weight: 1134.25 g/mol
• Exact Mass: 1133.50
• IUPAC Name: prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3[C@H](O)N4C(=O)OCc3ccc(NC(=O)[C@H](CCCN)NC(=O)C4(C(=O)OCC=C)CCC4)cc3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2[C@@H]1O
• InChI: InChI=1S/C59H71N7O16/c1-7-22-80-56(73)59(19-13-20-59)55(72)62-41(14-12-21-60)50(67)61-38-17-15-37(16-18-38)34-82-58(75)66-43-31-49(47(77-6)29-40(43)52(69)64-33-36(4)27-45(64)54(66)71)79-25-11-9-10-24-78-48-30-42-39(28-46(48)76-5)51(68)63-32-35(3)26-44(63)53(70)65(42)57(74)81-23-8-2/h7-8,15-18,28-31,41,44-45,53-54,70-71H,1-4,9-14,19-27,32-34,60H2,5-6H3,(H,61,67)(H,62,72)/t41-,44-,45-,53-,54-/m0/s1
• InChIKey: IXNTXOMPVMDOAL-ARPZIYFJSA-N
• XLogP: 5.87
• TPSA: 287.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.25
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 118183229) is prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC(=C)C[C@H]3[C@H](O)N4C(=O)OCc3ccc(NC(=O)[C@H](CCCN)NC(=O)C4(C(=O)OCC=C)CCC4)cc3)c(OC)cc2C(=O)N2CC(=C)C[C@H]2[C@@H]1O.

What is the InChIKey of prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is IXNTXOMPVMDOAL-ARPZIYFJSA-N. The full InChI is InChI=1S/C59H71N7O16/c1-7-22-80-56(73)59(19-13-20-59)55(72)62-41(14-12-21-60)50(67)61-38-17-15-37(16-18-38)34-82-58(75)66-43-31-49(47(77-6)29-40(43)52(69)64-33-36(4)27-45(64)54(66)71)79-25-11-9-10-24-78-48-30-42-39(28-46(48)76-5)51(68)63-32-35(3)26-44(63)53(70)65(42)57(74)81-23-8-2/h7-8,15-18,28-31,41,44-45,53-54,70-71H,1-4,9-14,19-27,32-34,60H2,5-6H3,(H,61,67)(H,62,72)/t41-,44-,45-,53-,54-/m0/s1.

What are the key properties of prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 1134.25 g/mol, XLogP of 5.87, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-5-amino-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-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 118183229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).