5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid

C32H42N2O8 — CID 6684316

IUPAC5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C32H42N2O8/c1-22-27(20-34-15-13-32(14-16-34)39-17-18-40-32)41-31(42-30(22)25-9-7-24(21-35)8-10-25)26-11-5-23(6-12-26)19-33-28(36)3-2-4-29(37)38/h5-12,22,27,30-31,35H,2-4,13-21H2,1H3,(H,33,36)(H,37,38)/t22-,27+,30+,31+/m0/s1
InChIKeyGIFYASBXJICXNU-DUBVAAOESA-N
MW582.69 g/mol
LogP3.68
Rot. Bonds11

About 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid

5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 6684316) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID6684316
Molecular FormulaC32H42N2O8
Molecular Weight582.69 g/mol
Exact Mass582.29
IUPAC Name5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
SMILESC[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C32H42N2O8/c1-22-27(20-34-15-13-32(14-16-34)39-17-18-40-32)41-31(42-30(22)25-9-7-24(21-35)8-10-25)26-11-5-23(6-12-26)19-33-28(36)3-2-4-29(37)38/h5-12,22,27,30-31,35H,2-4,13-21H2,1H3,(H,33,36)(H,37,38)/t22-,27+,30+,31+/m0/s1
InChIKeyGIFYASBXJICXNU-DUBVAAOESA-N
XLogP3.68
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[3-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4101714
6-acetamido-N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6690086
6-[[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid
CID 6674009
N-[[3-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6690081
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
6-acetamido-N-[[4-[(2S,4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6682711
2,2,2-trichloro-N-[4-[(2R,4R,5S,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6705635
4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6687760
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
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
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
6-acetamido-N-[[4-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 6692362

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid (CID 6684316) is 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is C[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(CNC(=O)CCCC(=O)O)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is GIFYASBXJICXNU-DUBVAAOESA-N. The full InChI is InChI=1S/C32H42N2O8/c1-22-27(20-34-15-13-32(14-16-34)39-17-18-40-32)41-31(42-30(22)25-9-7-24(21-35)8-10-25)26-11-5-23(6-12-26)19-33-28(36)3-2-4-29(37)38/h5-12,22,27,30-31,35H,2-4,13-21H2,1H3,(H,33,36)(H,37,38)/t22-,27+,30+,31+/m0/s1.
What are the key properties of 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid?
5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 582.69 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 6684316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).