2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C35H44N4O5S — CID 58719353

IUPAC2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCCN(CC1=C(c2cccc3ccccc23)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C35H44N4O5S/c1-4-39(32(40)30(37-33(41)34(2,3)36)24-44-23-25-14-7-5-8-15-25)22-29-31(28-19-13-17-26-16-9-10-18-27(26)28)45(42,43)38-35(29)20-11-6-12-21-35/h5,7-10,13-19,30,38H,4,6,11-12,20-24,36H2,1-3H3,(H,37,41)/t30-/m1/s1
InChIKeyONEJWXGCCHGNAW-SSEXGKCCSA-N
MW632.83 g/mol
LogP4.47
Rot. Bonds11

About 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 58719353) has the molecular formula C35H44N4O5S and a molecular weight of 632.83 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
PubChem CID58719353
Molecular FormulaC35H44N4O5S
Molecular Weight632.83 g/mol
Exact Mass632.30
IUPAC Name2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCCN(CC1=C(c2cccc3ccccc23)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C35H44N4O5S/c1-4-39(32(40)30(37-33(41)34(2,3)36)24-44-23-25-14-7-5-8-15-25)22-29-31(28-19-13-17-26-16-9-10-18-27(26)28)45(42,43)38-35(29)20-11-6-12-21-35/h5,7-10,13-19,30,38H,4,6,11-12,20-24,36H2,1-3H3,(H,37,41)/t30-/m1/s1
InChIKeyONEJWXGCCHGNAW-SSEXGKCCSA-N
XLogP4.47
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.83
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 58719353) is 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CCN(CC1=C(c2cccc3ccccc23)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The InChIKey is ONEJWXGCCHGNAW-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44N4O5S/c1-4-39(32(40)30(37-33(41)34(2,3)36)24-44-23-25-14-7-5-8-15-25)22-29-31(28-19-13-17-26-16-9-10-18-27(26)28)45(42,43)38-35(29)20-11-6-12-21-35/h5,7-10,13-19,30,38H,4,6,11-12,20-24,36H2,1-3H3,(H,37,41)/t30-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 632.83 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 58719353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).