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

C32H35N5O7S — CID 163225265

IUPAC[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2cccc(-c4ccc(C)cc4)c2)OCCO3)c1
InChIInChI=1S/C32H35N5O7S/c1-19-7-9-22(10-8-19)23-5-4-6-24(13-23)30(40)34-16-28(39)37-18-32(42-11-12-43-32)15-26(37)31(41)35-20(2)27-14-25(17-45-27)29(33)36-44-21(3)38/h4-10,13-14,17,20,26H,11-12,15-16,18H2,1-3H3,(H2,33,36)(H,34,40)(H,35,41)/t20-,26+/m1/s1
InChIKeyMLIWWGZPNFGUTJ-IBVKSMDESA-N
MW633.73 g/mol
LogP2.86
Rot. Bonds9

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

[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate (PubChem CID 163225265) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)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[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
PubChem CID163225265
Molecular FormulaC32H35N5O7S
Molecular Weight633.73 g/mol
Exact Mass633.23
IUPAC Name[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2cccc(-c4ccc(C)cc4)c2)OCCO3)c1
InChIInChI=1S/C32H35N5O7S/c1-19-7-9-22(10-8-19)23-5-4-6-24(13-23)30(40)34-16-28(39)37-18-32(42-11-12-43-32)15-26(37)31(41)35-20(2)27-14-25(17-45-27)29(33)36-44-21(3)38/h4-10,13-14,17,20,26H,11-12,15-16,18H2,1-3H3,(H2,33,36)(H,34,40)(H,35,41)/t20-,26+/m1/s1
InChIKeyMLIWWGZPNFGUTJ-IBVKSMDESA-N
XLogP2.86
TPSA161.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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

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Related Compounds

[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169199338
[[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
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165882
(8S)-7-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 163226127
7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165044
(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165176
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170163784
(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169198834
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170163842
N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-3-(4-methylphenyl)benzamide
CID 169197951
N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(9,9-difluoro-5-methylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165163
N-[2-[8-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-10H-phenoxazine-3-carboxamide
CID 170164703

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)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 [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate (CID 163225265) is [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)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 [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)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 [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate is CC(=O)O/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2cccc(-c4ccc(C)cc4)c2)OCCO3)c1.
What is the InChIKey of [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is MLIWWGZPNFGUTJ-IBVKSMDESA-N. The full InChI is InChI=1S/C32H35N5O7S/c1-19-7-9-22(10-8-19)23-5-4-6-24(13-23)30(40)34-16-28(39)37-18-32(42-11-12-43-32)15-26(37)31(41)35-20(2)27-14-25(17-45-27)29(33)36-44-21(3)38/h4-10,13-14,17,20,26H,11-12,15-16,18H2,1-3H3,(H2,33,36)(H,34,40)(H,35,41)/t20-,26+/m1/s1.
What are the key properties of [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?
[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)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 633.73 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-[[3-(4-methylphenyl)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 163225265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).