(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 158944473) has the molecular formula C64H95N7O11 and a molecular weight of 1138.50 g/mol. Its IUPAC name is (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name	(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID	158944473
Molecular Formula	C64H95N7O11
Molecular Weight	1138.50 g/mol
Exact Mass	1137.71
IUPAC Name	(1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILES	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1CCCCCCO)C(C)C
InChI	InChI=1S/C64H95N7O11/c1-9-43(4)59(68(6)64(80)58(42(2)3)67-63(79)60-47-27-30-50(38-47)69(60)33-17-10-11-19-36-72)53(81-7)40-57(77)70-35-20-23-51(70)61(82-8)44(5)52(73)39-48(37-45-21-14-12-15-22-45)62(78)66-49-28-25-46(26-29-49)41-65-54(74)24-16-13-18-34-71-55(75)31-32-56(71)76/h12,14-15,21-22,25-26,28-29,31-32,42-44,47-48,50-51,53,58-61,72H,9-11,13,16-20,23-24,27,30,33-41H2,1-8H3,(H,65,74)(H,66,78)(H,67,79)/t43-,44-,47-,48+,50-,51-,53+,58-,59-,60-,61+/m0/s1
InChIKey	OXHMHKNNVXZTEH-BVAPJEGKSA-N
XLogP	7.01
TPSA	224.30 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	35
Heavy Atoms	82
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.50
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 158944473) is (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1CCCCCCO)C(C)C.

What is the InChIKey of (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is OXHMHKNNVXZTEH-BVAPJEGKSA-N. The full InChI is InChI=1S/C64H95N7O11/c1-9-43(4)59(68(6)64(80)58(42(2)3)67-63(79)60-47-27-30-50(38-47)69(60)33-17-10-11-19-36-72)53(81-7)40-57(77)70-35-20-23-51(70)61(82-8)44(5)52(73)39-48(37-45-21-14-12-15-22-45)62(78)66-49-28-25-46(26-29-49)41-65-54(74)24-16-13-18-34-71-55(75)31-32-56(71)76/h12,14-15,21-22,25-26,28-29,31-32,42-44,47-48,50-51,53,58-61,72H,9-11,13,16-20,23-24,27,30,33-41H2,1-8H3,(H,65,74)(H,66,78)(H,67,79)/t43-,44-,47-,48+,50-,51-,53+,58-,59-,60-,61+/m0/s1.

What are the key properties of (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

Where does this data come from?

All data for (1S,3S,4S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-(6-hydroxyhexyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 158944473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).