5-[[3-[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

C44H50N4O7 — CID 6692612

IUPAC5-[[3-[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
SMILESC[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H50N4O7/c1-30-38(27-47-23-21-44(22-24-47)43(53)46-29-48(44)37-9-3-2-4-10-37)54-42(55-41(30)34-15-13-31(28-49)14-16-34)35-19-17-33(18-20-35)36-8-5-7-32(25-36)26-45-39(50)11-6-12-40(51)52/h2-5,7-10,13-20,25,30,38,41-42,49H,6,11-12,21-24,26-29H2,1H3,(H,45,50)(H,46,53)(H,51,52)/t30-,38+,41+,42+/m1/s1
InChIKeyZHKWQLLQKHMXMM-SHZKTMKLSA-N
MW746.90 g/mol
LogP5.94
Rot. Bonds13

About 5-[[3-[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

5-[[3-[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 (PubChem CID 6692612) has the molecular formula C44H50N4O7 and a molecular weight of 746.90 g/mol. Its IUPAC name is 5-[[3-[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.

Molecular Properties

Compound Name5-[[3-[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
PubChem CID6692612
Molecular FormulaC44H50N4O7
Molecular Weight746.90 g/mol
Exact Mass746.37
IUPAC Name5-[[3-[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
SMILESC[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C44H50N4O7/c1-30-38(27-47-23-21-44(22-24-47)43(53)46-29-48(44)37-9-3-2-4-10-37)54-42(55-41(30)34-15-13-31(28-49)14-16-34)35-19-17-33(18-20-35)36-8-5-7-32(25-36)26-45-39(50)11-6-12-40(51)52/h2-5,7-10,13-20,25,30,38,41-42,49H,6,11-12,21-24,26-29H2,1H3,(H,45,50)(H,46,53)(H,51,52)/t30-,38+,41+,42+/m1/s1
InChIKeyZHKWQLLQKHMXMM-SHZKTMKLSA-N
XLogP5.94
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[3-[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 with MolForge

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Related Compounds

1-benzyl-3-[[3-[4-[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]methyl]urea
CID 5001669
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
2,2,2-trichloro-N-[[3-[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]methyl]acetamide
CID 6692601
2,3,4,5,6-pentafluoro-N-[[3-[4-[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]methyl]benzamide
CID 3664062
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
6-acetamido-N-[[4-[(2S,4R,5R,6S)-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]methyl]hexanamide
CID 6686846
N-[[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]methyl]acetamide
CID 6692587
1-benzyl-3-[4-[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]urea
CID 4092269
1-ethyl-3-[[4-[(4R,5R,6S)-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]methyl]urea
CID 6680411
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3636863
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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[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?
The IUPAC name of 5-[[3-[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 6692612) is 5-[[3-[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.
What is the SMILES notation for 5-[[3-[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?
The canonical SMILES for 5-[[3-[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 is C[C@@H]1[C@H](CN2CCC3(CC2)C(=O)NCN3c2ccccc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of 5-[[3-[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?
The InChIKey is ZHKWQLLQKHMXMM-SHZKTMKLSA-N. The full InChI is InChI=1S/C44H50N4O7/c1-30-38(27-47-23-21-44(22-24-47)43(53)46-29-48(44)37-9-3-2-4-10-37)54-42(55-41(30)34-15-13-31(28-49)14-16-34)35-19-17-33(18-20-35)36-8-5-7-32(25-36)26-45-39(50)11-6-12-40(51)52/h2-5,7-10,13-20,25,30,38,41-42,49H,6,11-12,21-24,26-29H2,1H3,(H,45,50)(H,46,53)(H,51,52)/t30-,38+,41+,42+/m1/s1.
What are the key properties of 5-[[3-[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?
5-[[3-[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 has a molecular weight of 746.90 g/mol, XLogP of 5.94, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[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 is sourced from PubChem (CID 6692612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).