1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate

C25H35N5O6 — CID 134990660

IUPAC1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C25H35N5O6/c1-15(31)35-16(2)36-25(34)29-22(27)19-10-8-17(9-11-19)14-28-23(32)20-12-13-30(20)24(33)21(26)18-6-4-3-5-7-18/h8-11,16,18,20-21H,3-7,12-14,26H2,1-2H3,(H,28,32)(H2,27,29,34)/t16?,20-,21+/m0/s1
InChIKeyMPUBVHMOPRYLKY-KCECWRNFSA-N
MW501.58 g/mol
LogP1.56
Rot. Bonds8

About 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate

1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate (PubChem CID 134990660) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate.

Molecular Properties

Compound Name1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate
PubChem CID134990660
Molecular FormulaC25H35N5O6
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate
SMILESCC(=O)OC(C)OC(=O)/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1
InChIInChI=1S/C25H35N5O6/c1-15(31)35-16(2)36-25(34)29-22(27)19-10-8-17(9-11-19)14-28-23(32)20-12-13-30(20)24(33)21(26)18-6-4-3-5-7-18/h8-11,16,18,20-21H,3-7,12-14,26H2,1-2H3,(H,28,32)(H2,27,29,34)/t16?,20-,21+/m0/s1
InChIKeyMPUBVHMOPRYLKY-KCECWRNFSA-N
XLogP1.56
TPSA166.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate with MolForge

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Related Compounds

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-ethanimidoylphenyl)methyl]azetidine-2-carboxamide
CID 158332814
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
1-(2-amino-2-cyclohexylacetyl)-N-[(1-aminoisoquinolin-6-yl)methyl]azetidine-2-carboxamide;dihydrochloride
CID 175133761
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498
[amino-[4-[[[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamic acid
CID 175133817
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid
CID 149011559
[(1R)-2-[(2S)-2-[(4-carbamimidoyl-3-hydroxyphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] 2-aminoacetate
CID 175130346
N-[[4-[(Z)-3-amino-1-iminobut-2-en-2-yl]phenyl]methyl]-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide;ethane;methanol
CID 177181688
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
[(1R)-2-[2-[(3-amino-1,2-benzoxazol-6-yl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl] carbamate
CID 175552133

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate?
The IUPAC name of 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate (CID 134990660) is 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate.
What is the SMILES notation for 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate?
The canonical SMILES for 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate is CC(=O)OC(C)OC(=O)/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](N)C2CCCCC2)cc1.
What is the InChIKey of 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate?
The InChIKey is MPUBVHMOPRYLKY-KCECWRNFSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-15(31)35-16(2)36-25(34)29-22(27)19-10-8-17(9-11-19)14-28-23(32)20-12-13-30(20)24(33)21(26)18-6-4-3-5-7-18/h8-11,16,18,20-21H,3-7,12-14,26H2,1-2H3,(H,28,32)(H2,27,29,34)/t16?,20-,21+/m0/s1.
What are the key properties of 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate?
1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate has a molecular weight of 501.58 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[amino-[4-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]azetidine-2-carbonyl]amino]methyl]phenyl]methylidene]carbamoyl]oxyethyl acetate is sourced from PubChem (CID 134990660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).