(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid

C31H48N4O9 — CID 170444372

IUPAC(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid
SMILESCc1cc(C(=O)NC[C@@H](O)C[C@H]2CCC[C@](CCN3CCOCC34CCN(C(=O)OC(C)(C)N)C4)(C(=O)O)O2)cc(C)c1O
InChIInChI=1S/C31H48N4O9/c1-20-14-22(15-21(2)25(20)37)26(38)33-17-23(36)16-24-6-5-7-31(43-24,27(39)40)9-11-35-12-13-42-19-30(35)8-10-34(18-30)28(41)44-29(3,4)32/h14-15,23-24,36-37H,5-13,16-19,32H2,1-4H3,(H,33,38)(H,39,40)/t23-,24+,30?,31-/m0/s1
InChIKeyGBYWGEWDBXIDQE-BGGJSXHLSA-N
MW620.74 g/mol
LogP1.88
Rot. Bonds10

About (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid

(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid (PubChem CID 170444372) has the molecular formula C31H48N4O9 and a molecular weight of 620.74 g/mol. Its IUPAC name is (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid
PubChem CID170444372
Molecular FormulaC31H48N4O9
Molecular Weight620.74 g/mol
Exact Mass620.34
IUPAC Name(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid
SMILESCc1cc(C(=O)NC[C@@H](O)C[C@H]2CCC[C@](CCN3CCOCC34CCN(C(=O)OC(C)(C)N)C4)(C(=O)O)O2)cc(C)c1O
InChIInChI=1S/C31H48N4O9/c1-20-14-22(15-21(2)25(20)37)26(38)33-17-23(36)16-24-6-5-7-31(43-24,27(39)40)9-11-35-12-13-42-19-30(35)8-10-34(18-30)28(41)44-29(3,4)32/h14-15,23-24,36-37H,5-13,16-19,32H2,1-4H3,(H,33,38)(H,39,40)/t23-,24+,30?,31-/m0/s1
InChIKeyGBYWGEWDBXIDQE-BGGJSXHLSA-N
XLogP1.88
TPSA184.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.74
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid (CID 170444372) is (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid is Cc1cc(C(=O)NC[C@@H](O)C[C@H]2CCC[C@](CCN3CCOCC34CCN(C(=O)OC(C)(C)N)C4)(C(=O)O)O2)cc(C)c1O.
What is the InChIKey of (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid?
The InChIKey is GBYWGEWDBXIDQE-BGGJSXHLSA-N. The full InChI is InChI=1S/C31H48N4O9/c1-20-14-22(15-21(2)25(20)37)26(38)33-17-23(36)16-24-6-5-7-31(43-24,27(39)40)9-11-35-12-13-42-19-30(35)8-10-34(18-30)28(41)44-29(3,4)32/h14-15,23-24,36-37H,5-13,16-19,32H2,1-4H3,(H,33,38)(H,39,40)/t23-,24+,30?,31-/m0/s1.
What are the key properties of (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid?
(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid has a molecular weight of 620.74 g/mol, XLogP of 1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid is sourced from PubChem (CID 170444372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).