[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate

C57H60N8O11 — CID 121478581

IUPAC[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(NC(=O)OCc5ccc(NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)cc5)ccc4C[C@H]1C=N3)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C57H60N8O11/c1-34(2)53(61-33-66)54(68)60-29-52(67)62-40-15-12-35(13-16-40)32-76-57(71)63-41-17-14-37-22-43-28-59-47-26-51(49(73-4)24-45(47)56(70)65(43)31-39(37)20-41)75-19-9-5-8-18-74-50-25-46-44(23-48(50)72-3)55(69)64-30-38-11-7-6-10-36(38)21-42(64)27-58-46/h6-7,10-17,20,23-28,33-34,42-43,53H,5,8-9,18-19,21-22,29-32H2,1-4H3,(H,60,68)(H,61,66)(H,62,67)(H,63,71)/t42-,43-,53-/m0/s1
InChIKeyQAILVGOXHJCBMB-BFWKICMZSA-N
MW1033.15 g/mol
LogP7.47
Rot. Bonds20

About [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate

[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate (PubChem CID 121478581) has the molecular formula C57H60N8O11 and a molecular weight of 1033.15 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate.

Molecular Properties

Compound Name[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate
PubChem CID121478581
Molecular FormulaC57H60N8O11
Molecular Weight1033.15 g/mol
Exact Mass1032.44
IUPAC Name[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate
SMILESCOc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(NC(=O)OCc5ccc(NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)cc5)ccc4C[C@H]1C=N3)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C57H60N8O11/c1-34(2)53(61-33-66)54(68)60-29-52(67)62-40-15-12-35(13-16-40)32-76-57(71)63-41-17-14-37-22-43-28-59-47-26-51(49(73-4)24-45(47)56(70)65(43)31-39(37)20-41)75-19-9-5-8-18-74-50-25-46-44(23-48(50)72-3)55(69)64-30-38-11-7-6-10-36(38)21-42(64)27-58-46/h6-7,10-17,20,23-28,33-34,42-43,53H,5,8-9,18-19,21-22,29-32H2,1-4H3,(H,60,68)(H,61,66)(H,62,67)(H,63,71)/t42-,43-,53-/m0/s1
InChIKeyQAILVGOXHJCBMB-BFWKICMZSA-N
XLogP7.47
TPSA227.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.15
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 121478582
prop-2-enyl N-[(6aS)-3-[5-[[(6aS)-10-(hex-5-en-2-ylamino)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate
CID 121476094
[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-N-[2-[[(6aS)-2-methyl-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]ethyl]carbamate
CID 121476110
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[[6-[[(6aS)-2-methoxy-6a,7,12,14-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-oxo-1H-pyridin-2-yl]methoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 126641084
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 142617347
3-[3-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 122550407
N-[(6aS)-3-[[6-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]-4-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 130336566
(6aS)-2-methoxy-3-[[4-methoxy-6-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]-2-pyridinyl]methoxy]-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 139420717
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide
CID 159932185
3-[[3-(bromomethyl)-5-[(2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl)oxymethyl]phenyl]methoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 162524703
[4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 162767521
6-[[(2S)-1-[[(2S)-1-[4-[[(12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid
CID 162767519

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?
The IUPAC name of [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate (CID 121478581) is [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate.
What is the SMILES notation for [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?
The canonical SMILES for [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(NC(=O)OCc5ccc(NC(=O)CNC(=O)[C@@H](NC=O)C(C)C)cc5)ccc4C[C@H]1C=N3)N=C[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?
The InChIKey is QAILVGOXHJCBMB-BFWKICMZSA-N. The full InChI is InChI=1S/C57H60N8O11/c1-34(2)53(61-33-66)54(68)60-29-52(67)62-40-15-12-35(13-16-40)32-76-57(71)63-41-17-14-37-22-43-28-59-47-26-51(49(73-4)24-45(47)56(70)65(43)31-39(37)20-41)75-19-9-5-8-18-74-50-25-46-44(23-48(50)72-3)55(69)64-30-38-11-7-6-10-36(38)21-42(64)27-58-46/h6-7,10-17,20,23-28,33-34,42-43,53H,5,8-9,18-19,21-22,29-32H2,1-4H3,(H,60,68)(H,61,66)(H,62,67)(H,63,71)/t42-,43-,53-/m0/s1.
What are the key properties of [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate?
[4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate has a molecular weight of 1033.15 g/mol, XLogP of 7.47, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[(6aS)-3-[5-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl]carbamate is sourced from PubChem (CID 121478581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).