(Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide

C20H31N7O2S — CID 135233678

IUPAC(Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide
SMILESCN(N=O)c1nc(C2=CCC(NC(=O)/C(N)=C/SN)CC2)ccc1NCC(C)(C)C
InChIInChI=1S/C20H31N7O2S/c1-20(2,3)12-23-17-10-9-16(25-18(17)27(4)26-29)13-5-7-14(8-6-13)24-19(28)15(21)11-30-22/h5,9-11,14,23H,6-8,12,21-22H2,1-4H3,(H,24,28)/b15-11-
InChIKeySDPXISSHYRITJW-PTNGSMBKSA-N
MW433.58 g/mol
LogP3.12
Rot. Bonds8

About (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide

(Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide (PubChem CID 135233678) has the molecular formula C20H31N7O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide
PubChem CID135233678
Molecular FormulaC20H31N7O2S
Molecular Weight433.58 g/mol
Exact Mass433.23
IUPAC Name(Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide
SMILESCN(N=O)c1nc(C2=CCC(NC(=O)/C(N)=C/SN)CC2)ccc1NCC(C)(C)C
InChIInChI=1S/C20H31N7O2S/c1-20(2,3)12-23-17-10-9-16(25-18(17)27(4)26-29)13-5-7-14(8-6-13)24-19(28)15(21)11-30-22/h5,9-11,14,23H,6-8,12,21-22H2,1-4H3,(H,24,28)/b15-11-
InChIKeySDPXISSHYRITJW-PTNGSMBKSA-N
XLogP3.12
TPSA138.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide (CID 135233678) is (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide is CN(N=O)c1nc(C2=CCC(NC(=O)/C(N)=C/SN)CC2)ccc1NCC(C)(C)C.
What is the InChIKey of (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide?
The InChIKey is SDPXISSHYRITJW-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H31N7O2S/c1-20(2,3)12-23-17-10-9-16(25-18(17)27(4)26-29)13-5-7-14(8-6-13)24-19(28)15(21)11-30-22/h5,9-11,14,23H,6-8,12,21-22H2,1-4H3,(H,24,28)/b15-11-.
What are the key properties of (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide?
(Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide has a molecular weight of 433.58 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-aminosulfanyl-N-[4-[5-(2,2-dimethylpropylamino)-6-[methyl(nitroso)amino]-2-pyridinyl]cyclohex-3-en-1-yl]prop-2-enamide is sourced from PubChem (CID 135233678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).