(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide

(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide (PubChem CID 158158146) has the molecular formula C62H69N7O12 and a molecular weight of 1104.27 g/mol. Its IUPAC name is (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide.

Molecular Properties

Compound Name	(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide
PubChem CID	158158146
Molecular Formula	C62H69N7O12
Molecular Weight	1104.27 g/mol
Exact Mass	1103.50
IUPAC Name	(2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide
SMILES	COc1ccc(C2=CN3C(=O)c4cc(CO)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN8C(=O)CC(C)C8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
InChI	InChI=1S/C62H69N7O12/c1-36(2)58(66-56(72)11-8-7-9-20-67-57(73)24-38(4)60(67)75)52(71)23-37(3)59(74)65-44-16-12-39(13-17-44)41-25-46-32-64-51-30-55(54(79-6)28-49(51)62(77)69(46)33-41)81-22-10-21-80-53-29-50-48(27-43(53)35-70)61(76)68-34-42(26-45(68)31-63-50)40-14-18-47(78-5)19-15-40/h12-19,27-34,36-38,45-46,58,70H,7-11,20-26,35H2,1-6H3,(H,65,74)(H,66,72)/t37-,38?,45+,46+,58+/m1/s1
InChIKey	FVYGMWKCARJZTQ-XPDQADSFSA-N
XLogP	8.62
TPSA	235.14 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	24
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.27
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide (CID 158158146) is (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide is COc1ccc(C2=CN3C(=O)c4cc(CO)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN8C(=O)CC(C)C8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

The InChIKey is FVYGMWKCARJZTQ-XPDQADSFSA-N. The full InChI is InChI=1S/C62H69N7O12/c1-36(2)58(66-56(72)11-8-7-9-20-67-57(73)24-38(4)60(67)75)52(71)23-37(3)59(74)65-44-16-12-39(13-17-44)41-25-46-32-64-51-30-55(54(79-6)28-49(51)62(77)69(46)33-41)81-22-10-21-80-53-29-50-48(27-43(53)35-70)61(76)68-34-42(26-45(68)31-63-50)40-14-18-47(78-5)19-15-40/h12-19,27-34,36-38,45-46,58,70H,7-11,20-26,35H2,1-6H3,(H,65,74)(H,66,72)/t37-,38?,45+,46+,58+/m1/s1.

What are the key properties of (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

Where does this data come from?

All data for (2R,5S)-N-[4-[(6aS)-3-[3-[[(6aS)-2-(hydroxymethyl)-8-(4-methoxyphenyl)-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]phenyl]-2,6-dimethyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 158158146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).