[[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate

C32H36N6O7S — CID 174107353

IUPAC[[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ncc(C)cc4C)cc2)OCCO3)c1
InChIInChI=1S/C32H36N6O7S/c1-18-11-19(2)28(34-14-18)22-5-7-23(8-6-22)30(41)35-15-27(40)38-17-32(43-9-10-44-32)13-25(38)31(42)36-20(3)26-12-24(16-46-26)29(33)37-45-21(4)39/h5-8,11-12,14,16,20,25H,9-10,13,15,17H2,1-4H3,(H2,33,37)(H,35,41)(H,36,42)/t20-,25+/m1/s1
InChIKeyWJOLOVRMVHSTLU-NLFFAJNJSA-N
MW648.74 g/mol
LogP2.56
Rot. Bonds9

About [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate

[[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate (PubChem CID 174107353) has the molecular formula C32H36N6O7S and a molecular weight of 648.74 g/mol. Its IUPAC name is [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
PubChem CID174107353
Molecular FormulaC32H36N6O7S
Molecular Weight648.74 g/mol
Exact Mass648.24
IUPAC Name[[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ncc(C)cc4C)cc2)OCCO3)c1
InChIInChI=1S/C32H36N6O7S/c1-18-11-19(2)28(34-14-18)22-5-7-23(8-6-22)30(41)35-15-27(40)38-17-32(43-9-10-44-32)13-25(38)31(42)36-20(3)26-12-24(16-46-26)29(33)37-45-21(4)39/h5-8,11-12,14,16,20,25H,9-10,13,15,17H2,1-4H3,(H2,33,37)(H,35,41)(H,36,42)/t20-,25+/m1/s1
InChIKeyWJOLOVRMVHSTLU-NLFFAJNJSA-N
XLogP2.56
TPSA174.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.74
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
The IUPAC name of [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate (CID 174107353) is [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
The canonical SMILES for [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate is CC(=O)ON=C(N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ncc(C)cc4C)cc2)OCCO3)c1.
What is the InChIKey of [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is WJOLOVRMVHSTLU-NLFFAJNJSA-N. The full InChI is InChI=1S/C32H36N6O7S/c1-18-11-19(2)28(34-14-18)22-5-7-23(8-6-22)30(41)35-15-27(40)38-17-32(43-9-10-44-32)13-25(38)31(42)36-20(3)26-12-24(16-46-26)29(33)37-45-21(4)39/h5-8,11-12,14,16,20,25H,9-10,13,15,17H2,1-4H3,(H2,33,37)(H,35,41)(H,36,42)/t20-,25+/m1/s1.
What are the key properties of [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
[[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 648.74 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[5-[(1R)-1-[[(8S)-7-[2-[[4-(3,5-dimethyl-2-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 174107353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).