[(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium

C61H73ClN8O15P+ — CID 145213006

About [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium

[(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium (PubChem CID 145213006) has the molecular formula C61H73ClN8O15P+ and a molecular weight of 1224.72 g/mol. Its IUPAC name is [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 145213006
• Molecular Formula: C61H73ClN8O15P+
• Molecular Weight: 1224.72 g/mol
• Exact Mass: 1223.46
• IUPAC Name: [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium
• SMILES: COc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(O[P+](=O)O)c1ccccc31)N(C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(O)C1CCCN1C2=O
• InChI: InChI=1S/C61H72ClN8O15P/c1-82-49-32-43-46(33-50(49)83-31-11-2-4-18-51(71)69-36-39(35-62)54-42-15-6-5-14-41(42)48(34-47(54)69)85-86(80)81)70(57(76)45-17-12-30-67(45)56(43)75)60(79)84-37-38-19-21-40(22-20-38)65-55(74)44(16-7-8-27-63)66-59(78)61(25-13-26-61)58(77)64-28-9-3-10-29-68-52(72)23-24-53(68)73/h5-6,14-15,19-24,32-34,39,44-45,57,76H,2-4,7-13,16-18,25-31,35-37,63H2,1H3,(H3-,64,65,66,74,77,78,80,81)/p+1/t39-,44+,45?,57?/m1/s1
• InChIKey: SYVSQLZHBXYXRF-NMZIKDGYSA-O
• XLogP: 7.20
• TPSA: 306.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium (CID 145213006) is [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium is COc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(O[P+](=O)O)c1ccccc31)N(C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(O)C1CCCN1C2=O.

What is the InChIKey of [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is SYVSQLZHBXYXRF-NMZIKDGYSA-O. The full InChI is InChI=1S/C61H72ClN8O15P/c1-82-49-32-43-46(33-50(49)83-31-11-2-4-18-51(71)69-36-39(35-62)54-42-15-6-5-14-41(42)48(34-47(54)69)85-86(80)81)70(57(76)45-17-12-30-67(45)56(43)75)60(79)84-37-38-19-21-40(22-20-38)65-55(74)44(16-7-8-27-63)66-59(78)61(25-13-26-61)58(77)64-28-9-3-10-29-68-52(72)23-24-53(68)73/h5-6,14-15,19-24,32-34,39,44-45,57,76H,2-4,7-13,16-18,25-31,35-37,63H2,1H3,(H3-,64,65,66,74,77,78,80,81)/p+1/t39-,44+,45?,57?/m1/s1.

What are the key properties of [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?

[(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1224.72 g/mol, XLogP of 7.20, 28 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[6-[[5-[[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 145213006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).