4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

C54H67N7O14 — CID 177094613

IUPAC4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)CN(C(=O)CCC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)C3)CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C54H67N7O14/c1-33(2)52(58-46(63)10-7-6-8-21-61-49(66)17-18-50(61)67)54(71)56-34(3)53(70)57-40-13-11-35(12-14-40)28-55-45(62)15-16-47(64)59-29-36-24-41(72-4)43(26-38(36)31-59)74-22-9-23-75-44-27-39-32-60(48(65)19-20-51(68)69)30-37(39)25-42(44)73-5/h11-14,17-18,24-27,33-34,52H,6-10,15-16,19-23,28-32H2,1-5H3,(H,55,62)(H,56,71)(H,57,70)(H,58,63)(H,68,69)/t34-,52-/m0/s1
InChIKeyFCOGVIUYZWGJKC-ZRRNGOSWSA-N
MW1038.16 g/mol
LogP4.27
Rot. Bonds28

About 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (PubChem CID 177094613) has the molecular formula C54H67N7O14 and a molecular weight of 1038.16 g/mol. Its IUPAC name is 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
PubChem CID177094613
Molecular FormulaC54H67N7O14
Molecular Weight1038.16 g/mol
Exact Mass1037.47
IUPAC Name4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)CN(C(=O)CCC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)C3)CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C54H67N7O14/c1-33(2)52(58-46(63)10-7-6-8-21-61-49(66)17-18-50(61)67)54(71)56-34(3)53(70)57-40-13-11-35(12-14-40)28-55-45(62)15-16-47(64)59-29-36-24-41(72-4)43(26-38(36)31-59)74-22-9-23-75-44-27-39-32-60(48(65)19-20-51(68)69)30-37(39)25-42(44)73-5/h11-14,17-18,24-27,33-34,52H,6-10,15-16,19-23,28-32H2,1-5H3,(H,55,62)(H,56,71)(H,57,70)(H,58,63)(H,68,69)/t34-,52-/m0/s1
InChIKeyFCOGVIUYZWGJKC-ZRRNGOSWSA-N
XLogP4.27
TPSA268.62 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.16
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid 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
4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid
CID 177094454
2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid
CID 155286808
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
N-[1-[[1-[4-(3,3-dimethylbut-1-en-2-yloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156868975
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]butan-2-yl]hexanamide
CID 178170144
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 3-[5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 145123963
N-[(2S)-1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-[(E)-2-phenylethenyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 53491735
N-[1-[[1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-[4-(4-methylpiperazin-1-yl)phenyl]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 135205109
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814
4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 177094534
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (CID 177094613) is 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)CN(C(=O)CCC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc1)C3)CN(C(=O)CCC(=O)O)C2.
What is the InChIKey of 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The InChIKey is FCOGVIUYZWGJKC-ZRRNGOSWSA-N. The full InChI is InChI=1S/C54H67N7O14/c1-33(2)52(58-46(63)10-7-6-8-21-61-49(66)17-18-50(61)67)54(71)56-34(3)53(70)57-40-13-11-35(12-14-40)28-55-45(62)15-16-47(64)59-29-36-24-41(72-4)43(26-38(36)31-59)74-22-9-23-75-44-27-39-32-60(48(65)19-20-51(68)69)30-37(39)25-42(44)73-5/h11-14,17-18,24-27,33-34,52H,6-10,15-16,19-23,28-32H2,1-5H3,(H,55,62)(H,56,71)(H,57,70)(H,58,63)(H,68,69)/t34-,52-/m0/s1.
What are the key properties of 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid has a molecular weight of 1038.16 g/mol, XLogP of 4.27, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-[4-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177094613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).