methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

C28H41N7O6 — CID 166454857

IUPACmethyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)/C(N)=C/NN)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C28H41N7O6/c1-17-13-18-7-5-8-19(14-18)25(17)34-23(36)16-35-12-6-10-22(28(35)40)33-27(39)21(9-3-4-11-24(37)41-2)32-26(38)20(29)15-31-30/h4,6,10-12,15,17-19,21,25,31H,3,5,7-9,13-14,16,29-30H2,1-2H3,(H,32,38)(H,33,39)(H,34,36)/b11-4+,20-15-/t17?,18?,19?,21-,25?/m0/s1
InChIKeyONDHMEHQTLHDRY-CZFBLADQSA-N
MW571.68 g/mol
LogP0.38
Rot. Bonds12

About methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 166454857) has the molecular formula C28H41N7O6 and a molecular weight of 571.68 g/mol. Its IUPAC name is methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
PubChem CID166454857
Molecular FormulaC28H41N7O6
Molecular Weight571.68 g/mol
Exact Mass571.31
IUPAC Namemethyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)/C(N)=C/NN)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O
InChIInChI=1S/C28H41N7O6/c1-17-13-18-7-5-8-19(14-18)25(17)34-23(36)16-35-12-6-10-22(28(35)40)33-27(39)21(9-3-4-11-24(37)41-2)32-26(38)20(29)15-31-30/h4,6,10-12,15,17-19,21,25,31H,3,5,7-9,13-14,16,29-30H2,1-2H3,(H,32,38)(H,33,39)(H,34,36)/b11-4+,20-15-/t17?,18?,19?,21-,25?/m0/s1
InChIKeyONDHMEHQTLHDRY-CZFBLADQSA-N
XLogP0.38
TPSA199.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 166454857) is methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)/C(N)=C/NN)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CCCC2C3)c1=O.
What is the InChIKey of methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The InChIKey is ONDHMEHQTLHDRY-CZFBLADQSA-N. The full InChI is InChI=1S/C28H41N7O6/c1-17-13-18-7-5-8-19(14-18)25(17)34-23(36)16-35-12-6-10-22(28(35)40)33-27(39)21(9-3-4-11-24(37)41-2)32-26(38)20(29)15-31-30/h4,6,10-12,15,17-19,21,25,31H,3,5,7-9,13-14,16,29-30H2,1-2H3,(H,32,38)(H,33,39)(H,34,36)/b11-4+,20-15-/t17?,18?,19?,21-,25?/m0/s1.
What are the key properties of methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 571.68 g/mol, XLogP of 0.38, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-[[(Z)-2-amino-3-hydrazinylprop-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).