6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

C44H50N4O7 — CID 6675617

IUPAC6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C44H50N4O7/c49-29-31-14-16-33(17-15-31)39-26-37(28-47-24-22-44(23-25-47)43(53)46-30-48(44)36-9-2-1-3-10-36)54-42(55-39)34-20-18-32(19-21-34)38-11-5-4-8-35(38)27-45-40(50)12-6-7-13-41(51)52/h1-5,8-11,14-21,37,39,42,49H,6-7,12-13,22-30H2,(H,45,50)(H,46,53)(H,51,52)/t37-,39+,42+/m1/s1
InChIKeyAAWXVFBRNHOZCJ-QJDYDKQLSA-N
MW746.90 g/mol
LogP6.08
Rot. Bonds14

About 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid

6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6675617) has the molecular formula C44H50N4O7 and a molecular weight of 746.90 g/mol. Its IUPAC name is 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
PubChem CID6675617
Molecular FormulaC44H50N4O7
Molecular Weight746.90 g/mol
Exact Mass746.37
IUPAC Name6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C44H50N4O7/c49-29-31-14-16-33(17-15-31)39-26-37(28-47-24-22-44(23-25-47)43(53)46-30-48(44)36-9-2-1-3-10-36)54-42(55-39)34-20-18-32(19-21-34)38-11-5-4-8-35(38)27-45-40(50)12-6-7-13-41(51)52/h1-5,8-11,14-21,37,39,42,49H,6-7,12-13,22-30H2,(H,45,50)(H,46,53)(H,51,52)/t37-,39+,42+/m1/s1
InChIKeyAAWXVFBRNHOZCJ-QJDYDKQLSA-N
XLogP6.08
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid with MolForge

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Related Compounds

N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 6675624
N'-hydroxy-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 6679224
N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 3458310
6-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 4030413
8-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6679211
2,2,2-trichloro-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6698138
8-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6679235
8-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6679187
6-[[2-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6677633
7-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 4215075
7-[[2-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-7-oxoheptanoic acid
CID 3388396
5-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6692635

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 6675617) is 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
The InChIKey is AAWXVFBRNHOZCJ-QJDYDKQLSA-N. The full InChI is InChI=1S/C44H50N4O7/c49-29-31-14-16-33(17-15-31)39-26-37(28-47-24-22-44(23-25-47)43(53)46-30-48(44)36-9-2-1-3-10-36)54-42(55-39)34-20-18-32(19-21-34)38-11-5-4-8-35(38)27-45-40(50)12-6-7-13-41(51)52/h1-5,8-11,14-21,37,39,42,49H,6-7,12-13,22-30H2,(H,45,50)(H,46,53)(H,51,52)/t37-,39+,42+/m1/s1.
What are the key properties of 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid?
6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 746.90 g/mol, XLogP of 6.08, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6675617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).