2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C26H35N5O5S — CID 170736336

IUPAC2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESC=NC(=C\SCN)/C(C=O)=N/OC(C)(C(=O)O)C1CCc2cc(/C(N)=N/CC3CCCCC3)ccc2O1
InChIInChI=1S/C26H35N5O5S/c1-26(25(33)34,36-31-20(14-32)21(29-2)15-37-16-27)23-11-9-18-12-19(8-10-22(18)35-23)24(28)30-13-17-6-4-3-5-7-17/h8,10,12,14-15,17,23H,2-7,9,11,13,16,27H2,1H3,(H2,28,30)(H,33,34)/b21-15-,31-20+
InChIKeyGCTBUNHIICVKFK-BPXXKCJHSA-N
MW529.66 g/mol
LogP3.27
Rot. Bonds12

About 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid

2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 170736336) has the molecular formula C26H35N5O5S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID170736336
Molecular FormulaC26H35N5O5S
Molecular Weight529.66 g/mol
Exact Mass529.24
IUPAC Name2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESC=NC(=C\SCN)/C(C=O)=N/OC(C)(C(=O)O)C1CCc2cc(/C(N)=N/CC3CCCCC3)ccc2O1
InChIInChI=1S/C26H35N5O5S/c1-26(25(33)34,36-31-20(14-32)21(29-2)15-37-16-27)23-11-9-18-12-19(8-10-22(18)35-23)24(28)30-13-17-6-4-3-5-7-17/h8,10,12,14-15,17,23H,2-7,9,11,13,16,27H2,1H3,(H2,28,30)(H,33,34)/b21-15-,31-20+
InChIKeyGCTBUNHIICVKFK-BPXXKCJHSA-N
XLogP3.27
TPSA161.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 170736336) is 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is C=NC(=C\SCN)/C(C=O)=N/OC(C)(C(=O)O)C1CCc2cc(/C(N)=N/CC3CCCCC3)ccc2O1.
What is the InChIKey of 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is GCTBUNHIICVKFK-BPXXKCJHSA-N. The full InChI is InChI=1S/C26H35N5O5S/c1-26(25(33)34,36-31-20(14-32)21(29-2)15-37-16-27)23-11-9-18-12-19(8-10-22(18)35-23)24(28)30-13-17-6-4-3-5-7-17/h8,10,12,14-15,17,23H,2-7,9,11,13,16,27H2,1H3,(H2,28,30)(H,33,34)/b21-15-,31-20+.
What are the key properties of 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 529.66 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(Z)-4-(aminomethylsulfanyl)-3-(methylideneamino)-1-oxobut-3-en-2-ylidene]amino]oxy-2-[6-[N'-(cyclohexylmethyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 170736336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).