tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C66H83ClN8O14 — CID 158076735

About tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158076735) has the molecular formula C66H83ClN8O14 and a molecular weight of 1247.88 g/mol. Its IUPAC name is tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 158076735
• Molecular Formula: C66H83ClN8O14
• Molecular Weight: 1247.88 g/mol
• Exact Mass: 1246.57
• IUPAC Name: tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCC(=O)N1C[C@H](CCl)c3c1cc(OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)c1ccccc31)N(C(=O)OC(C)(C)C)[C@@H](O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C66H83ClN8O14/c1-40(2)47(33-44(76)17-9-7-13-30-73-57(78)27-28-58(73)79)60(80)71-49(20-15-29-69-64(68)84)61(81)70-43-25-23-41(24-26-43)39-88-53-36-52-59(46-19-12-11-18-45(46)53)42(37-67)38-74(52)56(77)22-10-8-14-32-87-55-35-51-48(34-54(55)86-6)62(82)72-31-16-21-50(72)63(83)75(51)65(85)89-66(3,4)5/h11-12,18-19,23-28,34-36,40,42,47,49-50,63,83H,7-10,13-17,20-22,29-33,37-39H2,1-6H3,(H,70,81)(H,71,80)(H3,68,69,84)/t42-,47-,49-,50-,63-/m0/s1
• InChIKey: FMLRTBGXPQZDFI-PBRUQEJQSA-N
• XLogP: 9.00
• TPSA: 285.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.88
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158076735) is tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCC(=O)N1C[C@H](CCl)c3c1cc(OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)c1ccccc31)N(C(=O)OC(C)(C)C)[C@@H](O)[C@@H]1CCCN1C2=O.

What is the InChIKey of tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is FMLRTBGXPQZDFI-PBRUQEJQSA-N. The full InChI is InChI=1S/C66H83ClN8O14/c1-40(2)47(33-44(76)17-9-7-13-30-73-57(78)27-28-58(73)79)60(80)71-49(20-15-29-69-64(68)84)61(81)70-43-25-23-41(24-26-43)39-88-53-36-52-59(46-19-12-11-18-45(46)53)42(37-67)38-74(52)56(77)22-10-8-14-32-87-55-35-51-48(34-54(55)86-6)62(82)72-31-16-21-50(72)63(83)75(51)65(85)89-66(3,4)5/h11-12,18-19,23-28,34-36,40,42,47,49-50,63,83H,7-10,13-17,20-22,29-33,37-39H2,1-6H3,(H,70,81)(H,71,80)(H3,68,69,84)/t42-,47-,49-,50-,63-/m0/s1.

What are the key properties of tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1247.88 g/mol, XLogP of 9.00, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158076735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).