N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide

C27H45N3O8SSi2 — CID 10770258

IUPACN-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C27H45N3O8SSi2/c1-25(2,3)40(7,8)35-16-20-27(19(28)17-39(33,34)38-27)21(37-41(9,10)26(4,5)6)23(36-20)30-24(32)29-22(31)18-14-12-11-13-15-18/h11-15,17,20-21,23H,16,28H2,1-10H3,(H2,29,30,31,32)/t20-,21+,23+,27-/m1/s1
InChIKeyAYIUTSVQZSFZHT-XRVDZLCPSA-N
MW627.91 g/mol
LogP4.16
Rot. Bonds7

About N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide

N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide (PubChem CID 10770258) has the molecular formula C27H45N3O8SSi2 and a molecular weight of 627.91 g/mol. Its IUPAC name is N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide.

Molecular Properties

Compound NameN-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide
PubChem CID10770258
Molecular FormulaC27H45N3O8SSi2
Molecular Weight627.91 g/mol
Exact Mass627.25
IUPAC NameN-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIInChI=1S/C27H45N3O8SSi2/c1-25(2,3)40(7,8)35-16-20-27(19(28)17-39(33,34)38-27)21(37-41(9,10)26(4,5)6)23(36-20)30-24(32)29-22(31)18-14-12-11-13-15-18/h11-15,17,20-21,23H,16,28H2,1-10H3,(H2,29,30,31,32)/t20-,21+,23+,27-/m1/s1
InChIKeyAYIUTSVQZSFZHT-XRVDZLCPSA-N
XLogP4.16
TPSA155.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.91
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide?
The IUPAC name of N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide (CID 10770258) is N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide.
What is the SMILES notation for N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide?
The canonical SMILES for N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](NC(=O)NC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N.
What is the InChIKey of N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide?
The InChIKey is AYIUTSVQZSFZHT-XRVDZLCPSA-N. The full InChI is InChI=1S/C27H45N3O8SSi2/c1-25(2,3)40(7,8)35-16-20-27(19(28)17-39(33,34)38-27)21(37-41(9,10)26(4,5)6)23(36-20)30-24(32)29-22(31)18-14-12-11-13-15-18/h11-15,17,20-21,23H,16,28H2,1-10H3,(H2,29,30,31,32)/t20-,21+,23+,27-/m1/s1.
What are the key properties of N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide?
N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide has a molecular weight of 627.91 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,6R,8S,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]carbamoyl]benzamide is sourced from PubChem (CID 10770258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).